3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide

C19H20N4O3 — CID 33111074

IUPAC3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide
SMILESC[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCn1cnc2ccccc21
InChIInChI=1S/C19H20N4O3/c1-14(15-6-5-7-16(12-15)23(25)26)21(2)19(24)10-11-22-13-20-17-8-3-4-9-18(17)22/h3-9,12-14H,10-11H2,1-2H3/t14-/m1/s1
InChIKeyVXQIQEPKUJGSEF-CQSZACIVSA-N
MW352.39 g/mol
LogP3.55
Rot. Bonds6

About 3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide

3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide (PubChem CID 33111074) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide
PubChem CID33111074
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide
SMILESC[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCn1cnc2ccccc21
InChIInChI=1S/C19H20N4O3/c1-14(15-6-5-7-16(12-15)23(25)26)21(2)19(24)10-11-22-13-20-17-8-3-4-9-18(17)22/h3-9,12-14H,10-11H2,1-2H3/t14-/m1/s1
InChIKeyVXQIQEPKUJGSEF-CQSZACIVSA-N
XLogP3.55
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 107910414
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(4-oxoquinolin-1-yl)acetamide
CID 52530325
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide
CID 55408358
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46565300
N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 46565406
3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55997750
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide
CID 46457472
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)oxyacetamide
CID 52522831
(3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
CID 9076650
2-ethoxy-N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 46449764
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 46566201
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
CID 94643599

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide?
The IUPAC name of 3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide (CID 33111074) is 3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide.
What is the SMILES notation for 3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide?
The canonical SMILES for 3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide is C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCn1cnc2ccccc21.
What is the InChIKey of 3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide?
The InChIKey is VXQIQEPKUJGSEF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-14(15-6-5-7-16(12-15)23(25)26)21(2)19(24)10-11-22-13-20-17-8-3-4-9-18(17)22/h3-9,12-14H,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of 3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide?
3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide has a molecular weight of 352.39 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide is sourced from PubChem (CID 33111074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).