N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide

C20H23N3O4 — CID 46565406

IUPACN-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCCNC(=O)c1ccccc1
InChIInChI=1S/C20H23N3O4/c1-15(17-10-6-11-18(14-17)23(26)27)22(2)19(24)12-7-13-21-20(25)16-8-4-3-5-9-16/h3-6,8-11,14-15H,7,12-13H2,1-2H3,(H,21,25)
InChIKeyPGIFRUJXRGOJOC-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.32
Rot. Bonds8

About N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide

N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide (PubChem CID 46565406) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide.

Molecular Properties

Compound NameN-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
PubChem CID46565406
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC NameN-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCCNC(=O)c1ccccc1
InChIInChI=1S/C20H23N3O4/c1-15(17-10-6-11-18(14-17)23(26)27)22(2)19(24)12-7-13-21-20(25)16-8-4-3-5-9-16/h3-6,8-11,14-15H,7,12-13H2,1-2H3,(H,21,25)
InChIKeyPGIFRUJXRGOJOC-UHFFFAOYSA-N
XLogP3.32
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 46449764
5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 107910414
N-[4-[methyl-[(3-nitrophenyl)methyl]amino]-4-oxobutyl]benzamide
CID 46404872
1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea
CID 51935198
N-[1-(3-benzamidophenyl)ethyl]-N-methyl-3-nitrobenzamide
CID 46533511
N-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-3-oxopropyl]-4-nitrobenzamide
CID 31159071
N-[3-[(1R)-1-[methyl-[2-(4-nitrophenyl)acetyl]amino]ethyl]phenyl]benzamide
CID 34215372
methyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate
CID 8561073
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide
CID 46457472
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
N-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide
CID 134025655
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248

Frequently Asked Questions

What is the IUPAC name of N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide?
The IUPAC name of N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide (CID 46565406) is N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide.
What is the SMILES notation for N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide?
The canonical SMILES for N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide is CC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCCNC(=O)c1ccccc1.
What is the InChIKey of N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide?
The InChIKey is PGIFRUJXRGOJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-15(17-10-6-11-18(14-17)23(26)27)22(2)19(24)12-7-13-21-20(25)16-8-4-3-5-9-16/h3-6,8-11,14-15H,7,12-13H2,1-2H3,(H,21,25).
What are the key properties of N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide?
N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide has a molecular weight of 369.42 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide is sourced from PubChem (CID 46565406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).