3-(2-aminoethyl)-N-(3,3-dihydroxy-2-phenylpropyl)-2-oxo-1H-benzimidazole-5-carboxamide

C19H22N4O4 — CID 140579042

IUPAC3-(2-aminoethyl)-N-(3,3-dihydroxy-2-phenylpropyl)-2-oxo-1H-benzimidazole-5-carboxamide
SMILESNCCn1c(=O)[nH]c2ccc(C(=O)NCC(c3ccccc3)C(O)O)cc21
InChIInChI=1S/C19H22N4O4/c20-8-9-23-16-10-13(6-7-15(16)22-19(23)27)17(24)21-11-14(18(25)26)12-4-2-1-3-5-12/h1-7,10,14,18,25-26H,8-9,11,20H2,(H,21,24)(H,22,27)
InChIKeyMLMBBGYJDKYKDE-UHFFFAOYSA-N
MW370.41 g/mol
LogP0.11
Rot. Bonds7

About 3-(2-aminoethyl)-N-(3,3-dihydroxy-2-phenylpropyl)-2-oxo-1H-benzimidazole-5-carboxamide

3-(2-aminoethyl)-N-(3,3-dihydroxy-2-phenylpropyl)-2-oxo-1H-benzimidazole-5-carboxamide (PubChem CID 140579042) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-(2-aminoethyl)-N-(3,3-dihydroxy-2-phenylpropyl)-2-oxo-1H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-aminoethyl)-N-(3,3-dihydroxy-2-phenylpropyl)-2-oxo-1H-benzimidazole-5-carboxamide
PubChem CID140579042
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name3-(2-aminoethyl)-N-(3,3-dihydroxy-2-phenylpropyl)-2-oxo-1H-benzimidazole-5-carboxamide
SMILESNCCn1c(=O)[nH]c2ccc(C(=O)NCC(c3ccccc3)C(O)O)cc21
InChIInChI=1S/C19H22N4O4/c20-8-9-23-16-10-13(6-7-15(16)22-19(23)27)17(24)21-11-14(18(25)26)12-4-2-1-3-5-12/h1-7,10,14,18,25-26H,8-9,11,20H2,(H,21,24)(H,22,27)
InChIKeyMLMBBGYJDKYKDE-UHFFFAOYSA-N
XLogP0.11
TPSA133.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-(2-aminoethyl)-N-(3,3-dihydroxy-2-phenylpropyl)-2-oxo-1H-benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-aminoethyl)-N-benzyl-2-oxo-1H-benzimidazole-5-carboxamide
CID 66831579
3-(2-aminoethyl)-2-oxo-1H-benzimidazole-5-carboxamide
CID 66831552
3-(2-aminoethyl)-N,N-diethyl-2-oxo-1H-benzimidazole-5-carboxamide
CID 66831509
2-[[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526768
2-oxo-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-5-carboxylic acid
CID 82783777
5-acetyl-3-hexyl-1H-benzimidazol-2-one
CID 101435534
4-chloro-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]benzamide
CID 110419732
3-[2-(ethylsulfamoyl)ethyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 106336998
3-(2-aminoethyl)-2-[hydroxy(diphenyl)methyl]-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide
CID 126726413
N-[1-(1-adamantyl)-2-phenylethyl]-3-[2-(dimethylamino)ethyl]-2-oxo-1H-benzimidazole-5-carboxamide
CID 166357926
3-(2-aminoethyl)-5-methylsulfonyl-1H-benzimidazol-2-one
CID 66831544
3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxamide
CID 167863877

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-N-(3,3-dihydroxy-2-phenylpropyl)-2-oxo-1H-benzimidazole-5-carboxamide?
The IUPAC name of 3-(2-aminoethyl)-N-(3,3-dihydroxy-2-phenylpropyl)-2-oxo-1H-benzimidazole-5-carboxamide (CID 140579042) is 3-(2-aminoethyl)-N-(3,3-dihydroxy-2-phenylpropyl)-2-oxo-1H-benzimidazole-5-carboxamide.
What is the SMILES notation for 3-(2-aminoethyl)-N-(3,3-dihydroxy-2-phenylpropyl)-2-oxo-1H-benzimidazole-5-carboxamide?
The canonical SMILES for 3-(2-aminoethyl)-N-(3,3-dihydroxy-2-phenylpropyl)-2-oxo-1H-benzimidazole-5-carboxamide is NCCn1c(=O)[nH]c2ccc(C(=O)NCC(c3ccccc3)C(O)O)cc21.
What is the InChIKey of 3-(2-aminoethyl)-N-(3,3-dihydroxy-2-phenylpropyl)-2-oxo-1H-benzimidazole-5-carboxamide?
The InChIKey is MLMBBGYJDKYKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c20-8-9-23-16-10-13(6-7-15(16)22-19(23)27)17(24)21-11-14(18(25)26)12-4-2-1-3-5-12/h1-7,10,14,18,25-26H,8-9,11,20H2,(H,21,24)(H,22,27).
What are the key properties of 3-(2-aminoethyl)-N-(3,3-dihydroxy-2-phenylpropyl)-2-oxo-1H-benzimidazole-5-carboxamide?
3-(2-aminoethyl)-N-(3,3-dihydroxy-2-phenylpropyl)-2-oxo-1H-benzimidazole-5-carboxamide has a molecular weight of 370.41 g/mol, XLogP of 0.11, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-N-(3,3-dihydroxy-2-phenylpropyl)-2-oxo-1H-benzimidazole-5-carboxamide is sourced from PubChem (CID 140579042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).