1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclopentylurea

C30H36N6O3 — CID 166628653

IUPAC1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclopentylurea
SMILESCOc1cc(N(C(=O)NCc2ccc3nc[nH]c3c2)C2CCCC2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C30H36N6O3/c1-38-28-18-24(10-12-27(28)39-15-5-4-6-21-13-14-32-29(31)17-21)36(23-7-2-3-8-23)30(37)33-19-22-9-11-25-26(16-22)35-20-34-25/h9-14,16-18,20,23H,2-8,15,19H2,1H3,(H2,31,32)(H,33,37)(H,34,35)
InChIKeyNDUPYSKCSMJFGC-UHFFFAOYSA-N
MW528.66 g/mol
LogP5.61
Rot. Bonds11

About 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclopentylurea

1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclopentylurea (PubChem CID 166628653) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclopentylurea.

Molecular Properties

Compound Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclopentylurea
PubChem CID166628653
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclopentylurea
SMILESCOc1cc(N(C(=O)NCc2ccc3nc[nH]c3c2)C2CCCC2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C30H36N6O3/c1-38-28-18-24(10-12-27(28)39-15-5-4-6-21-13-14-32-29(31)17-21)36(23-7-2-3-8-23)30(37)33-19-22-9-11-25-26(16-22)35-20-34-25/h9-14,16-18,20,23H,2-8,15,19H2,1H3,(H2,31,32)(H,33,37)(H,34,35)
InChIKeyNDUPYSKCSMJFGC-UHFFFAOYSA-N
XLogP5.61
TPSA118.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclopentylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclopentylurea?
The IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclopentylurea (CID 166628653) is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclopentylurea.
What is the SMILES notation for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclopentylurea?
The canonical SMILES for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclopentylurea is COc1cc(N(C(=O)NCc2ccc3nc[nH]c3c2)C2CCCC2)ccc1OCCCCc1ccnc(N)c1.
What is the InChIKey of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclopentylurea?
The InChIKey is NDUPYSKCSMJFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-38-28-18-24(10-12-27(28)39-15-5-4-6-21-13-14-32-29(31)17-21)36(23-7-2-3-8-23)30(37)33-19-22-9-11-25-26(16-22)35-20-34-25/h9-14,16-18,20,23H,2-8,15,19H2,1H3,(H2,31,32)(H,33,37)(H,34,35).
What are the key properties of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclopentylurea?
1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclopentylurea has a molecular weight of 528.66 g/mol, XLogP of 5.61, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclopentylurea is sourced from PubChem (CID 166628653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).