N-[3,5-bis[(3-carbamimidoylphenyl)methoxy]phenyl]cyclohexanecarboxamide

C29H33N5O3 — CID 91252254

IUPACN-[3,5-bis[(3-carbamimidoylphenyl)methoxy]phenyl]cyclohexanecarboxamide
SMILES[H]/N=C(\N)c1cccc(COc2cc(NC(=O)C3CCCCC3)cc(OCc3cccc(/C(N)=N/[H])c3)c2)c1
InChIInChI=1S/C29H33N5O3/c30-27(31)22-10-4-6-19(12-22)17-36-25-14-24(34-29(35)21-8-2-1-3-9-21)15-26(16-25)37-18-20-7-5-11-23(13-20)28(32)33/h4-7,10-16,21H,1-3,8-9,17-18H2,(H3,30,31)(H3,32,33)(H,34,35)
InChIKeyRDDFSMLZQUALCA-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.93
Rot. Bonds10

About N-[3,5-bis[(3-carbamimidoylphenyl)methoxy]phenyl]cyclohexanecarboxamide

N-[3,5-bis[(3-carbamimidoylphenyl)methoxy]phenyl]cyclohexanecarboxamide (PubChem CID 91252254) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is N-[3,5-bis[(3-carbamimidoylphenyl)methoxy]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3,5-bis[(3-carbamimidoylphenyl)methoxy]phenyl]cyclohexanecarboxamide
PubChem CID91252254
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC NameN-[3,5-bis[(3-carbamimidoylphenyl)methoxy]phenyl]cyclohexanecarboxamide
SMILES[H]/N=C(\N)c1cccc(COc2cc(NC(=O)C3CCCCC3)cc(OCc3cccc(/C(N)=N/[H])c3)c2)c1
InChIInChI=1S/C29H33N5O3/c30-27(31)22-10-4-6-19(12-22)17-36-25-14-24(34-29(35)21-8-2-1-3-9-21)15-26(16-25)37-18-20-7-5-11-23(13-20)28(32)33/h4-7,10-16,21H,1-3,8-9,17-18H2,(H3,30,31)(H3,32,33)(H,34,35)
InChIKeyRDDFSMLZQUALCA-UHFFFAOYSA-N
XLogP4.93
TPSA147.30 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-ethoxyphenoxy)methyl]benzenecarboximidamide
CID 62336532
N-[2-[3-(carbamoylamino)-5-phenylmethoxyphenyl]-2-hydroxyethyl]cyclohexanecarboxamide
CID 20534179
N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]cyclopentanecarboxamide
CID 154833379
3-[[4-(2-hydroxyethyl)phenoxy]methyl]benzenecarboximidamide
CID 107709017
1-carbamimidoyl-N-[3-[(4-phenylphenyl)methoxy]phenyl]piperidine-4-carboxamide;hydrochloride
CID 25224185
N-[3-(2-aminoethoxy)phenyl]cyclooctanecarboxamide
CID 65019096
N-[(3-phenylmethoxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 17086173
3-[(2-methylphenoxy)methyl]benzenecarboximidamide
CID 24701017
3-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide
CID 81331398
4-(cyclohexanecarbonylamino)-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4509998
ethyl 3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate
CID 66818243
3-[(5-chloro-3-pyridinyl)oxymethyl]benzenecarboximidamide
CID 64602541

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis[(3-carbamimidoylphenyl)methoxy]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[3,5-bis[(3-carbamimidoylphenyl)methoxy]phenyl]cyclohexanecarboxamide (CID 91252254) is N-[3,5-bis[(3-carbamimidoylphenyl)methoxy]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3,5-bis[(3-carbamimidoylphenyl)methoxy]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3,5-bis[(3-carbamimidoylphenyl)methoxy]phenyl]cyclohexanecarboxamide is [H]/N=C(\N)c1cccc(COc2cc(NC(=O)C3CCCCC3)cc(OCc3cccc(/C(N)=N/[H])c3)c2)c1.
What is the InChIKey of N-[3,5-bis[(3-carbamimidoylphenyl)methoxy]phenyl]cyclohexanecarboxamide?
The InChIKey is RDDFSMLZQUALCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c30-27(31)22-10-4-6-19(12-22)17-36-25-14-24(34-29(35)21-8-2-1-3-9-21)15-26(16-25)37-18-20-7-5-11-23(13-20)28(32)33/h4-7,10-16,21H,1-3,8-9,17-18H2,(H3,30,31)(H3,32,33)(H,34,35).
What are the key properties of N-[3,5-bis[(3-carbamimidoylphenyl)methoxy]phenyl]cyclohexanecarboxamide?
N-[3,5-bis[(3-carbamimidoylphenyl)methoxy]phenyl]cyclohexanecarboxamide has a molecular weight of 499.62 g/mol, XLogP of 4.93, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis[(3-carbamimidoylphenyl)methoxy]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 91252254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).