N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide

C17H16ClN3O4 — CID 9164655

IUPACN-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESC[C@H](NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1cccc(Cl)c1
InChIInChI=1S/C17H16ClN3O4/c1-11(12-4-2-6-14(18)8-12)20-16(22)10-19-17(23)13-5-3-7-15(9-13)21(24)25/h2-9,11H,10H2,1H3,(H,19,23)(H,20,22)/t11-/m0/s1
InChIKeyIYGQXDAUGHOYIM-NSHDSACASA-N
MW361.79 g/mol
LogP2.86
Rot. Bonds6

About N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 9164655) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID9164655
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC NameN-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESC[C@H](NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1cccc(Cl)c1
InChIInChI=1S/C17H16ClN3O4/c1-11(12-4-2-6-14(18)8-12)20-16(22)10-19-17(23)13-5-3-7-15(9-13)21(24)25/h2-9,11H,10H2,1H3,(H,19,23)(H,20,22)/t11-/m0/s1
InChIKeyIYGQXDAUGHOYIM-NSHDSACASA-N
XLogP2.86
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-3-nitrobenzamide
CID 46476803
N-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 46654447
N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide
CID 78773557
3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide
CID 9395601
N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 9164747
N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 43019458
N-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 55334741
N-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 51163512
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
2-chloro-N-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]benzamide
CID 9164728
N-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 51185717

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide (CID 9164655) is N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide is C[C@H](NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1cccc(Cl)c1.
What is the InChIKey of N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is IYGQXDAUGHOYIM-NSHDSACASA-N. The full InChI is InChI=1S/C17H16ClN3O4/c1-11(12-4-2-6-14(18)8-12)20-16(22)10-19-17(23)13-5-3-7-15(9-13)21(24)25/h2-9,11H,10H2,1H3,(H,19,23)(H,20,22)/t11-/m0/s1.
What are the key properties of N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 361.79 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 9164655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).