4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-chloro-N-phenyl-N-propan-2-ylbenzamide

C28H32ClN3O3 — CID 15340522

IUPAC4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-chloro-N-phenyl-N-propan-2-ylbenzamide
SMILES[H]/N=C(\N)c1ccc(OCCCCCOc2ccc(C(=O)N(c3ccccc3)C(C)C)c(Cl)c2)cc1
InChIInChI=1S/C28H32ClN3O3/c1-20(2)32(22-9-5-3-6-10-22)28(33)25-16-15-24(19-26(25)29)35-18-8-4-7-17-34-23-13-11-21(12-14-23)27(30)31/h3,5-6,9-16,19-20H,4,7-8,17-18H2,1-2H3,(H3,30,31)
InChIKeyDKBQCRQOLCJLAS-UHFFFAOYSA-N
MW494.04 g/mol
LogP6.31
Rot. Bonds12

About 4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-chloro-N-phenyl-N-propan-2-ylbenzamide

4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-chloro-N-phenyl-N-propan-2-ylbenzamide (PubChem CID 15340522) has the molecular formula C28H32ClN3O3 and a molecular weight of 494.04 g/mol. Its IUPAC name is 4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-chloro-N-phenyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-chloro-N-phenyl-N-propan-2-ylbenzamide
PubChem CID15340522
Molecular FormulaC28H32ClN3O3
Molecular Weight494.04 g/mol
Exact Mass493.21
IUPAC Name4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-chloro-N-phenyl-N-propan-2-ylbenzamide
SMILES[H]/N=C(\N)c1ccc(OCCCCCOc2ccc(C(=O)N(c3ccccc3)C(C)C)c(Cl)c2)cc1
InChIInChI=1S/C28H32ClN3O3/c1-20(2)32(22-9-5-3-6-10-22)28(33)25-16-15-24(19-26(25)29)35-18-8-4-7-17-34-23-13-11-21(12-14-23)27(30)31/h3,5-6,9-16,19-20H,4,7-8,17-18H2,1-2H3,(H3,30,31)
InChIKeyDKBQCRQOLCJLAS-UHFFFAOYSA-N
XLogP6.31
TPSA88.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4-[5-[4-(N-acetylcarbamimidoyl)phenoxy]pentoxy]-2-chloro-N,N-di(propan-2-yl)benzamide
CID 173333911
4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride
CID 67635434
2-chloro-4-hexoxybenzenecarboximidamide
CID 62948385
3-[5-(4-cyanophenoxy)pentoxy]-N-phenyl-N-propan-2-ylbenzamide
CID 57300714
4-[2-(3,4-dichlorophenoxy)ethoxy]benzenecarboximidamide
CID 61301174
ethyl 2-methyl-2-[2-[phenyl(propan-2-yl)carbamoyl]-5-[5-[4-(N'-propanoylcarbamimidoyl)phenoxy]pentoxy]phenoxy]propanoate
CID 19040947
4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N-phenyl-N-propan-2-ylbenzamide
CID 67908932
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
4-[5-(4-methylphenoxy)pentoxy]benzenecarboximidamide
CID 143436452
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-chloro-N-phenyl-N-propan-2-ylbenzamide?
The IUPAC name of 4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-chloro-N-phenyl-N-propan-2-ylbenzamide (CID 15340522) is 4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-chloro-N-phenyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-chloro-N-phenyl-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-chloro-N-phenyl-N-propan-2-ylbenzamide is [H]/N=C(\N)c1ccc(OCCCCCOc2ccc(C(=O)N(c3ccccc3)C(C)C)c(Cl)c2)cc1.
What is the InChIKey of 4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-chloro-N-phenyl-N-propan-2-ylbenzamide?
The InChIKey is DKBQCRQOLCJLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O3/c1-20(2)32(22-9-5-3-6-10-22)28(33)25-16-15-24(19-26(25)29)35-18-8-4-7-17-34-23-13-11-21(12-14-23)27(30)31/h3,5-6,9-16,19-20H,4,7-8,17-18H2,1-2H3,(H3,30,31).
What are the key properties of 4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-chloro-N-phenyl-N-propan-2-ylbenzamide?
4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-chloro-N-phenyl-N-propan-2-ylbenzamide has a molecular weight of 494.04 g/mol, XLogP of 6.31, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-chloro-N-phenyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 15340522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).