3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide

C69H74N12O8 — CID 157266807

IUPAC3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide
SMILES[H]/N=C(\N)c1cccc(C(=O)NCc2ccc(OCCCCCOc3ccc(CNC(=O)c4cccc(/C(N)=N/[H])c4)cc3)cc2)c1.[H]/N=C(\N)c1cccc(C(=O)NCc2ccc(OCCCCOc3ccc(CNC(=O)c4cccc(/C(N)=N/[H])c4)cc3)cc2)c1
InChIInChI=1S/C35H38N6O4.C34H36N6O4/c36-32(37)26-6-4-8-28(20-26)34(42)40-22-24-10-14-30(15-11-24)44-18-2-1-3-19-45-31-16-12-25(13-17-31)23-41-35(43)29-9-5-7-27(21-29)33(38)39;35-31(36)25-5-3-7-27(19-25)33(41)39-21-23-9-13-29(14-10-23)43-17-1-2-18-44-30-15-11-24(12-16-30)22-40-34(42)28-8-4-6-26(20-28)32(37)38/h4-17,20-21H,1-3,18-19,22-23H2,(H3,36,37)(H3,38,39)(H,40,42)(H,41,43);3-16,19-20H,1-2,17-18,21-22H2,(H3,35,36)(H3,37,38)(H,39,41)(H,40,42)
InChIKeyAYBYQQGFYDRWLU-UHFFFAOYSA-N
MW1199.43 g/mol
LogP9.10
Rot. Bonds31

About 3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide

3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide (PubChem CID 157266807) has the molecular formula C69H74N12O8 and a molecular weight of 1199.43 g/mol. Its IUPAC name is 3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide
PubChem CID157266807
Molecular FormulaC69H74N12O8
Molecular Weight1199.43 g/mol
Exact Mass1198.58
IUPAC Name3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide
SMILES[H]/N=C(\N)c1cccc(C(=O)NCc2ccc(OCCCCCOc3ccc(CNC(=O)c4cccc(/C(N)=N/[H])c4)cc3)cc2)c1.[H]/N=C(\N)c1cccc(C(=O)NCc2ccc(OCCCCOc3ccc(CNC(=O)c4cccc(/C(N)=N/[H])c4)cc3)cc2)c1
InChIInChI=1S/C35H38N6O4.C34H36N6O4/c36-32(37)26-6-4-8-28(20-26)34(42)40-22-24-10-14-30(15-11-24)44-18-2-1-3-19-45-31-16-12-25(13-17-31)23-41-35(43)29-9-5-7-27(21-29)33(38)39;35-31(36)25-5-3-7-27(19-25)33(41)39-21-23-9-13-29(14-10-23)43-17-1-2-18-44-30-15-11-24(12-16-30)22-40-34(42)28-8-4-6-26(20-28)32(37)38/h4-17,20-21H,1-3,18-19,22-23H2,(H3,36,37)(H3,38,39)(H,40,42)(H,41,43);3-16,19-20H,1-2,17-18,21-22H2,(H3,35,36)(H3,37,38)(H,39,41)(H,40,42)
InChIKeyAYBYQQGFYDRWLU-UHFFFAOYSA-N
XLogP9.10
TPSA352.80 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001199.43
LogP ≤ 59.10
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide with MolForge

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Related Compounds

4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid
CID 120527440
3-[[4-[5-[4-[[(3-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]anilino]methylsulfonyl]benzenecarboximidamide
CID 56603750
3-(2-aminoethyl)-N-[[4-(3-bromopropoxy)phenyl]methyl]benzamide
CID 69047071
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
ethyl 4-[5-[4-(benzylcarbamoyl)-2-methoxyphenoxy]pentoxy]benzenecarboximidate
CID 18991711
2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide
CID 87951271
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea
CID 100961082
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374
N-benzyl-3-[(4-hexoxybenzoyl)amino]benzamide
CID 28638882
N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide
CID 54430796

Frequently Asked Questions

What is the IUPAC name of 3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide?
The IUPAC name of 3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide (CID 157266807) is 3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide.
What is the SMILES notation for 3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide?
The canonical SMILES for 3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide is [H]/N=C(\N)c1cccc(C(=O)NCc2ccc(OCCCCCOc3ccc(CNC(=O)c4cccc(/C(N)=N/[H])c4)cc3)cc2)c1.[H]/N=C(\N)c1cccc(C(=O)NCc2ccc(OCCCCOc3ccc(CNC(=O)c4cccc(/C(N)=N/[H])c4)cc3)cc2)c1.
What is the InChIKey of 3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide?
The InChIKey is AYBYQQGFYDRWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O4.C34H36N6O4/c36-32(37)26-6-4-8-28(20-26)34(42)40-22-24-10-14-30(15-11-24)44-18-2-1-3-19-45-31-16-12-25(13-17-31)23-41-35(43)29-9-5-7-27(21-29)33(38)39;35-31(36)25-5-3-7-27(19-25)33(41)39-21-23-9-13-29(14-10-23)43-17-1-2-18-44-30-15-11-24(12-16-30)22-40-34(42)28-8-4-6-26(20-28)32(37)38/h4-17,20-21H,1-3,18-19,22-23H2,(H3,36,37)(H3,38,39)(H,40,42)(H,41,43);3-16,19-20H,1-2,17-18,21-22H2,(H3,35,36)(H3,37,38)(H,39,41)(H,40,42).
What are the key properties of 3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide?
3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide has a molecular weight of 1199.43 g/mol, XLogP of 9.10, 31 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide is sourced from PubChem (CID 157266807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).