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

C31H38N6O3 — CID 166627147

IUPAC1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclohexylurea
SMILESCOc1cc(N(C(=O)NCc2ccc3nc[nH]c3c2)C2CCCCC2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C31H38N6O3/c1-39-29-19-25(11-13-28(29)40-16-6-5-7-22-14-15-33-30(32)18-22)37(24-8-3-2-4-9-24)31(38)34-20-23-10-12-26-27(17-23)36-21-35-26/h10-15,17-19,21,24H,2-9,16,20H2,1H3,(H2,32,33)(H,34,38)(H,35,36)
InChIKeyBKFLQHGRYMJDKY-UHFFFAOYSA-N
MW542.68 g/mol
LogP6.00
Rot. Bonds11

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

1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclohexylurea (PubChem CID 166627147) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclohexylurea.

Molecular Properties

Compound Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclohexylurea
PubChem CID166627147
Molecular FormulaC31H38N6O3
Molecular Weight542.68 g/mol
Exact Mass542.30
IUPAC Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclohexylurea
SMILESCOc1cc(N(C(=O)NCc2ccc3nc[nH]c3c2)C2CCCCC2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C31H38N6O3/c1-39-29-19-25(11-13-28(29)40-16-6-5-7-22-14-15-33-30(32)18-22)37(24-8-3-2-4-9-24)31(38)34-20-23-10-12-26-27(17-23)36-21-35-26/h10-15,17-19,21,24H,2-9,16,20H2,1H3,(H2,32,33)(H,34,38)(H,35,36)
InChIKeyBKFLQHGRYMJDKY-UHFFFAOYSA-N
XLogP6.00
TPSA118.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-cyclohexylurea?
The IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclohexylurea (CID 166627147) is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclohexylurea.
What is the SMILES notation for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclohexylurea?
The canonical SMILES for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclohexylurea is COc1cc(N(C(=O)NCc2ccc3nc[nH]c3c2)C2CCCCC2)ccc1OCCCCc1ccnc(N)c1.
What is the InChIKey of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclohexylurea?
The InChIKey is BKFLQHGRYMJDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-39-29-19-25(11-13-28(29)40-16-6-5-7-22-14-15-33-30(32)18-22)37(24-8-3-2-4-9-24)31(38)34-20-23-10-12-26-27(17-23)36-21-35-26/h10-15,17-19,21,24H,2-9,16,20H2,1H3,(H2,32,33)(H,34,38)(H,35,36).
What are the key properties of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclohexylurea?
1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclohexylurea has a molecular weight of 542.68 g/mol, XLogP of 6.00, 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-cyclohexylurea is sourced from PubChem (CID 166627147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).