1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-(cyclopentylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea

C30H42N6O3 — CID 166633237

About 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-(cyclopentylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea

1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-(cyclopentylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea (PubChem CID 166633237) has the molecular formula C30H42N6O3 and a molecular weight of 534.71 g/mol. Its IUPAC name is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-(cyclopentylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-(cyclopentylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
• PubChem CID: 166633237
• Molecular Formula: C30H42N6O3
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.33
• IUPAC Name: 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-(cyclopentylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
• SMILES: COc1cc(N(CC2CCCC2)C(=O)NCCCn2cncc2C)ccc1OCCCCc1ccnc(N)c1
• InChI: InChI=1S/C30H42N6O3/c1-23-20-32-22-35(23)16-7-14-34-30(37)36(21-25-9-3-4-10-25)26-11-12-27(28(19-26)38-2)39-17-6-5-8-24-13-15-33-29(31)18-24/h11-13,15,18-20,22,25H,3-10,14,16-17,21H2,1-2H3,(H2,31,33)(H,34,37)
• InChIKey: PIJSCTJSZPZCLH-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-(cyclopentylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?

The IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-(cyclopentylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea (CID 166633237) is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-(cyclopentylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea.

What is the SMILES notation for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-(cyclopentylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?

The canonical SMILES for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-(cyclopentylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea is COc1cc(N(CC2CCCC2)C(=O)NCCCn2cncc2C)ccc1OCCCCc1ccnc(N)c1.

What is the InChIKey of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-(cyclopentylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?

The InChIKey is PIJSCTJSZPZCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O3/c1-23-20-32-22-35(23)16-7-14-34-30(37)36(21-25-9-3-4-10-25)26-11-12-27(28(19-26)38-2)39-17-6-5-8-24-13-15-33-29(31)18-24/h11-13,15,18-20,22,25H,3-10,14,16-17,21H2,1-2H3,(H2,31,33)(H,34,37).

What are the key properties of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-(cyclopentylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?

1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-(cyclopentylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea has a molecular weight of 534.71 g/mol, XLogP of 5.38, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-(cyclopentylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 166633237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).