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

C29H34N6O3 — CID 166627461

IUPAC1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclobutylurea
SMILESCOc1cc(N(C(=O)NCc2ccc3nc[nH]c3c2)C2CCC2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C29H34N6O3/c1-37-27-17-23(9-11-26(27)38-14-3-2-5-20-12-13-31-28(30)16-20)35(22-6-4-7-22)29(36)32-18-21-8-10-24-25(15-21)34-19-33-24/h8-13,15-17,19,22H,2-7,14,18H2,1H3,(H2,30,31)(H,32,36)(H,33,34)
InChIKeyYPUDFKZLLCOWPT-UHFFFAOYSA-N
MW514.63 g/mol
LogP5.22
Rot. Bonds11

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

1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclobutylurea (PubChem CID 166627461) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclobutylurea.

Molecular Properties

Compound Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclobutylurea
PubChem CID166627461
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclobutylurea
SMILESCOc1cc(N(C(=O)NCc2ccc3nc[nH]c3c2)C2CCC2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C29H34N6O3/c1-37-27-17-23(9-11-26(27)38-14-3-2-5-20-12-13-31-28(30)16-20)35(22-6-4-7-22)29(36)32-18-21-8-10-24-25(15-21)34-19-33-24/h8-13,15-17,19,22H,2-7,14,18H2,1H3,(H2,30,31)(H,32,36)(H,33,34)
InChIKeyYPUDFKZLLCOWPT-UHFFFAOYSA-N
XLogP5.22
TPSA118.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.22
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-cyclobutylurea?
The IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclobutylurea (CID 166627461) is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclobutylurea.
What is the SMILES notation for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclobutylurea?
The canonical SMILES for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclobutylurea is COc1cc(N(C(=O)NCc2ccc3nc[nH]c3c2)C2CCC2)ccc1OCCCCc1ccnc(N)c1.
What is the InChIKey of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclobutylurea?
The InChIKey is YPUDFKZLLCOWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-37-27-17-23(9-11-26(27)38-14-3-2-5-20-12-13-31-28(30)16-20)35(22-6-4-7-22)29(36)32-18-21-8-10-24-25(15-21)34-19-33-24/h8-13,15-17,19,22H,2-7,14,18H2,1H3,(H2,30,31)(H,32,36)(H,33,34).
What are the key properties of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclobutylurea?
1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclobutylurea has a molecular weight of 514.63 g/mol, XLogP of 5.22, 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-cyclobutylurea is sourced from PubChem (CID 166627461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).