N-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide

C15H18N4O3 — CID 108542186

IUPACN-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide
SMILESCC(=O)CCC(=O)NCCNC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C15H18N4O3/c1-10(20)2-5-14(21)16-6-7-17-15(22)11-3-4-12-13(8-11)19-9-18-12/h3-4,8-9H,2,5-7H2,1H3,(H,16,21)(H,17,22)(H,18,19)
InChIKeyYKUZOLDGWPWATG-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.78
Rot. Bonds7

About N-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide

N-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide (PubChem CID 108542186) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide
PubChem CID108542186
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC NameN-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide
SMILESCC(=O)CCC(=O)NCCNC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C15H18N4O3/c1-10(20)2-5-14(21)16-6-7-17-15(22)11-3-4-12-13(8-11)19-9-18-12/h3-4,8-9H,2,5-7H2,1H3,(H,16,21)(H,17,22)(H,18,19)
InChIKeyYKUZOLDGWPWATG-UHFFFAOYSA-N
XLogP0.78
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-3H-benzimidazole-5-carboxamide
CID 43397895
7-(3H-benzimidazole-5-carbonylamino)heptanoic acid
CID 24701477
6-(3H-benzimidazole-5-carbonylamino)hexanoic acid
CID 24693312
N-[2-[[2-(2-ethoxyphenoxy)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide
CID 108541140
N-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide
CID 151125150
N-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride
CID 162475318
N-[3-(2-methoxyethoxy)propyl]-3H-benzimidazole-5-carboxamide
CID 60668649
N-[2-[methyl(propan-2-yl)amino]ethyl]-3H-benzimidazole-5-carboxamide
CID 62635083
N-(2-amino-2-oxoethyl)-3H-benzimidazole-5-carboxamide
CID 43400555
N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]-3H-benzimidazole-5-carboxamide
CID 108542173
4-[2-(3H-benzimidazol-5-yl)ethylamino]-4-oxobutanoic acid
CID 115163730
N-[2-(2-hydroxyethoxy)ethyl]-3H-benzimidazole-5-carboxamide;hydrochloride
CID 121379529

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide (CID 108542186) is N-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide is CC(=O)CCC(=O)NCCNC(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is YKUZOLDGWPWATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-10(20)2-5-14(21)16-6-7-17-15(22)11-3-4-12-13(8-11)19-9-18-12/h3-4,8-9H,2,5-7H2,1H3,(H,16,21)(H,17,22)(H,18,19).
What are the key properties of N-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide?
N-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 302.33 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 108542186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).