1-(4-benzamidobutyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

C26H29N7O3 — CID 164903403

IUPAC1-(4-benzamidobutyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)c1ccccc1
InChIInChI=1S/C26H29N7O3/c1-3-33-22(15-17(2)31-33)25(36)30-26-29-20-16-19(23(27)34)11-12-21(20)32(26)14-8-7-13-28-24(35)18-9-5-4-6-10-18/h4-6,9-12,15-16H,3,7-8,13-14H2,1-2H3,(H2,27,34)(H,28,35)(H,29,30,36)
InChIKeyKBYUURFBINRFOP-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.12
Rot. Bonds10

About 1-(4-benzamidobutyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

1-(4-benzamidobutyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (PubChem CID 164903403) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 1-(4-benzamidobutyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(4-benzamidobutyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
PubChem CID164903403
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name1-(4-benzamidobutyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)c1ccccc1
InChIInChI=1S/C26H29N7O3/c1-3-33-22(15-17(2)31-33)25(36)30-26-29-20-16-19(23(27)34)11-12-21(20)32(26)14-8-7-13-28-24(35)18-9-5-4-6-10-18/h4-6,9-12,15-16H,3,7-8,13-14H2,1-2H3,(H2,27,34)(H,28,35)(H,29,30,36)
InChIKeyKBYUURFBINRFOP-UHFFFAOYSA-N
XLogP3.12
TPSA136.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-benzamidobutyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The IUPAC name of 1-(4-benzamidobutyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (CID 164903403) is 1-(4-benzamidobutyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-(4-benzamidobutyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The canonical SMILES for 1-(4-benzamidobutyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)c1ccccc1.
What is the InChIKey of 1-(4-benzamidobutyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The InChIKey is KBYUURFBINRFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-3-33-22(15-17(2)31-33)25(36)30-26-29-20-16-19(23(27)34)11-12-21(20)32(26)14-8-7-13-28-24(35)18-9-5-4-6-10-18/h4-6,9-12,15-16H,3,7-8,13-14H2,1-2H3,(H2,27,34)(H,28,35)(H,29,30,36).
What are the key properties of 1-(4-benzamidobutyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
1-(4-benzamidobutyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzamidobutyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 164903403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).