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

C26H30N6O3 — CID 166626799

IUPAC1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-methylurea
SMILESCOc1cc(N(C)C(=O)NCc2ccc3nc[nH]c3c2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C26H30N6O3/c1-32(26(33)29-16-19-6-8-21-22(13-19)31-17-30-21)20-7-9-23(24(15-20)34-2)35-12-4-3-5-18-10-11-28-25(27)14-18/h6-11,13-15,17H,3-5,12,16H2,1-2H3,(H2,27,28)(H,29,33)(H,30,31)
InChIKeyCXJVGLAIMVSOBK-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.30
Rot. Bonds10

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

1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-methylurea (PubChem CID 166626799) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-methylurea.

Molecular Properties

Compound Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-methylurea
PubChem CID166626799
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-methylurea
SMILESCOc1cc(N(C)C(=O)NCc2ccc3nc[nH]c3c2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C26H30N6O3/c1-32(26(33)29-16-19-6-8-21-22(13-19)31-17-30-21)20-7-9-23(24(15-20)34-2)35-12-4-3-5-18-10-11-28-25(27)14-18/h6-11,13-15,17H,3-5,12,16H2,1-2H3,(H2,27,28)(H,29,33)(H,30,31)
InChIKeyCXJVGLAIMVSOBK-UHFFFAOYSA-N
XLogP4.30
TPSA118.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.30
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-methylurea?
The IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-methylurea (CID 166626799) is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-methylurea.
What is the SMILES notation for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-methylurea?
The canonical SMILES for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-methylurea is COc1cc(N(C)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-methylurea?
The InChIKey is CXJVGLAIMVSOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-32(26(33)29-16-19-6-8-21-22(13-19)31-17-30-21)20-7-9-23(24(15-20)34-2)35-12-4-3-5-18-10-11-28-25(27)14-18/h6-11,13-15,17H,3-5,12,16H2,1-2H3,(H2,27,28)(H,29,33)(H,30,31).
What are the key properties of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-methylurea?
1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-methylurea has a molecular weight of 474.57 g/mol, XLogP of 4.30, 10 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-methylurea is sourced from PubChem (CID 166626799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).