5-acetyl-2-[[(2R)-hexan-2-yl]amino]-N,N-dimethyl-3-nitrobenzamide

C17H25N3O4 — CID 175520862

IUPAC5-acetyl-2-[[(2R)-hexan-2-yl]amino]-N,N-dimethyl-3-nitrobenzamide
SMILESCCCC[C@@H](C)Nc1c(C(=O)N(C)C)cc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O4/c1-6-7-8-11(2)18-16-14(17(22)19(4)5)9-13(12(3)21)10-15(16)20(23)24/h9-11,18H,6-8H2,1-5H3/t11-/m1/s1
InChIKeyXIPPBCOVBWAPEL-LLVKDONJSA-N
MW335.40 g/mol
LogP3.49
Rot. Bonds8

About 5-acetyl-2-[[(2R)-hexan-2-yl]amino]-N,N-dimethyl-3-nitrobenzamide

5-acetyl-2-[[(2R)-hexan-2-yl]amino]-N,N-dimethyl-3-nitrobenzamide (PubChem CID 175520862) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 5-acetyl-2-[[(2R)-hexan-2-yl]amino]-N,N-dimethyl-3-nitrobenzamide.

Molecular Properties

Compound Name5-acetyl-2-[[(2R)-hexan-2-yl]amino]-N,N-dimethyl-3-nitrobenzamide
PubChem CID175520862
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name5-acetyl-2-[[(2R)-hexan-2-yl]amino]-N,N-dimethyl-3-nitrobenzamide
SMILESCCCC[C@@H](C)Nc1c(C(=O)N(C)C)cc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O4/c1-6-7-8-11(2)18-16-14(17(22)19(4)5)9-13(12(3)21)10-15(16)20(23)24/h9-11,18H,6-8H2,1-5H3/t11-/m1/s1
InChIKeyXIPPBCOVBWAPEL-LLVKDONJSA-N
XLogP3.49
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
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

[(5R)-5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate
CID 175521013
tert-butyl N-[5-[4-acetyl-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamate
CID 175520929
N,N-dimethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990248
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
3-(hexan-2-ylamino)-4-nitrobenzamide
CID 82995731
4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate
CID 7103888
2,6-difluoro-N-hexan-2-yl-4-nitroaniline
CID 114048000
4-fluoro-N-hexan-2-yl-3-nitrobenzamide
CID 62198938
4-(heptan-2-ylamino)-3-nitrophenol
CID 43750764
1-[4-(hexan-2-ylamino)phenyl]ethanone
CID 114468208
[(5R)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamic acid
CID 172722165
4-amino-3-chloro-N-hexan-2-yl-5-nitrobenzamide
CID 62199360

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[[(2R)-hexan-2-yl]amino]-N,N-dimethyl-3-nitrobenzamide?
The IUPAC name of 5-acetyl-2-[[(2R)-hexan-2-yl]amino]-N,N-dimethyl-3-nitrobenzamide (CID 175520862) is 5-acetyl-2-[[(2R)-hexan-2-yl]amino]-N,N-dimethyl-3-nitrobenzamide.
What is the SMILES notation for 5-acetyl-2-[[(2R)-hexan-2-yl]amino]-N,N-dimethyl-3-nitrobenzamide?
The canonical SMILES for 5-acetyl-2-[[(2R)-hexan-2-yl]amino]-N,N-dimethyl-3-nitrobenzamide is CCCC[C@@H](C)Nc1c(C(=O)N(C)C)cc(C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 5-acetyl-2-[[(2R)-hexan-2-yl]amino]-N,N-dimethyl-3-nitrobenzamide?
The InChIKey is XIPPBCOVBWAPEL-LLVKDONJSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-6-7-8-11(2)18-16-14(17(22)19(4)5)9-13(12(3)21)10-15(16)20(23)24/h9-11,18H,6-8H2,1-5H3/t11-/m1/s1.
What are the key properties of 5-acetyl-2-[[(2R)-hexan-2-yl]amino]-N,N-dimethyl-3-nitrobenzamide?
5-acetyl-2-[[(2R)-hexan-2-yl]amino]-N,N-dimethyl-3-nitrobenzamide has a molecular weight of 335.40 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[[(2R)-hexan-2-yl]amino]-N,N-dimethyl-3-nitrobenzamide is sourced from PubChem (CID 175520862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).