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

C32H34N6O3 — CID 166626956

IUPAC1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-benzylurea
SMILESCOc1cc(N(Cc2ccccc2)C(=O)NCc2ccc3nc[nH]c3c2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C32H34N6O3/c1-40-30-19-26(11-13-29(30)41-16-6-5-7-23-14-15-34-31(33)18-23)38(21-24-8-3-2-4-9-24)32(39)35-20-25-10-12-27-28(17-25)37-22-36-27/h2-4,8-15,17-19,22H,5-7,16,20-21H2,1H3,(H2,33,34)(H,35,39)(H,36,37)
InChIKeyWKRCCAHKVHWFQO-UHFFFAOYSA-N
MW550.66 g/mol
LogP5.87
Rot. Bonds12

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

1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-benzylurea (PubChem CID 166626956) has the molecular formula C32H34N6O3 and a molecular weight of 550.66 g/mol. Its IUPAC name is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-benzylurea.

Molecular Properties

Compound Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-benzylurea
PubChem CID166626956
Molecular FormulaC32H34N6O3
Molecular Weight550.66 g/mol
Exact Mass550.27
IUPAC Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-benzylurea
SMILESCOc1cc(N(Cc2ccccc2)C(=O)NCc2ccc3nc[nH]c3c2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C32H34N6O3/c1-40-30-19-26(11-13-29(30)41-16-6-5-7-23-14-15-34-31(33)18-23)38(21-24-8-3-2-4-9-24)32(39)35-20-25-10-12-27-28(17-25)37-22-36-27/h2-4,8-15,17-19,22H,5-7,16,20-21H2,1H3,(H2,33,34)(H,35,39)(H,36,37)
InChIKeyWKRCCAHKVHWFQO-UHFFFAOYSA-N
XLogP5.87
TPSA118.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.87
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-benzylurea?
The IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-benzylurea (CID 166626956) is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-benzylurea.
What is the SMILES notation for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-benzylurea?
The canonical SMILES for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-benzylurea is COc1cc(N(Cc2ccccc2)C(=O)NCc2ccc3nc[nH]c3c2)ccc1OCCCCc1ccnc(N)c1.
What is the InChIKey of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-benzylurea?
The InChIKey is WKRCCAHKVHWFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O3/c1-40-30-19-26(11-13-29(30)41-16-6-5-7-23-14-15-34-31(33)18-23)38(21-24-8-3-2-4-9-24)32(39)35-20-25-10-12-27-28(17-25)37-22-36-27/h2-4,8-15,17-19,22H,5-7,16,20-21H2,1H3,(H2,33,34)(H,35,39)(H,36,37).
What are the key properties of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-benzylurea?
1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-benzylurea has a molecular weight of 550.66 g/mol, XLogP of 5.87, 12 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-benzylurea is sourced from PubChem (CID 166626956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).