N-(1H-benzimidazol-2-ylmethyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide

C22H21N3O3 — CID 18105229

IUPACN-(1H-benzimidazol-2-ylmethyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
SMILESCc1ccc2c(C)c(CCC(=O)NCc3nc4ccccc4[nH]3)c(=O)oc2c1
InChIInChI=1S/C22H21N3O3/c1-13-7-8-15-14(2)16(22(27)28-19(15)11-13)9-10-21(26)23-12-20-24-17-5-3-4-6-18(17)25-20/h3-8,11H,9-10,12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyCXQKMEOBABPCGZ-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.54
Rot. Bonds5

About N-(1H-benzimidazol-2-ylmethyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide

N-(1H-benzimidazol-2-ylmethyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide (PubChem CID 18105229) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
PubChem CID18105229
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
SMILESCc1ccc2c(C)c(CCC(=O)NCc3nc4ccccc4[nH]3)c(=O)oc2c1
InChIInChI=1S/C22H21N3O3/c1-13-7-8-15-14(2)16(22(27)28-19(15)11-13)9-10-21(26)23-12-20-24-17-5-3-4-6-18(17)25-20/h3-8,11H,9-10,12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyCXQKMEOBABPCGZ-UHFFFAOYSA-N
XLogP3.54
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1H-benzimidazol-2-ylmethyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide 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-(4,7-dimethyl-2-oxochromen-3-yl)-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 18145814
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 24550294
3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propanamide
CID 24532348
N-(1H-benzimidazol-2-ylmethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 18105244
2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid
CID 5417130
N-(1H-benzimidazol-2-ylmethyl)-3-(2-methoxyphenyl)propanamide
CID 18105005
N-(1H-benzimidazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide
CID 18105142
ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate
CID 78910859
3-(4,7-dimethyl-2-oxochromen-3-yl)-N-(2-methyl-2-piperidin-1-ylpropyl)propanamide
CID 30480392
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 32605712
N-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide
CID 118554955
N-(1H-benzimidazol-2-ylmethyl)-2-chloro-4-methylbenzamide
CID 106509697

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide (CID 18105229) is N-(1H-benzimidazol-2-ylmethyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide is Cc1ccc2c(C)c(CCC(=O)NCc3nc4ccccc4[nH]3)c(=O)oc2c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide?
The InChIKey is CXQKMEOBABPCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-13-7-8-15-14(2)16(22(27)28-19(15)11-13)9-10-21(26)23-12-20-24-17-5-3-4-6-18(17)25-20/h3-8,11H,9-10,12H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide?
N-(1H-benzimidazol-2-ylmethyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide has a molecular weight of 375.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide is sourced from PubChem (CID 18105229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).