N-(4-chloro-2-nitrophenyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide

C16H22ClN3O3 — CID 112770341

IUPACN-(4-chloro-2-nitrophenyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide
SMILESCC1CCCC(NCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C1C
InChIInChI=1S/C16H22ClN3O3/c1-10-4-3-5-13(11(10)2)18-9-16(21)19-14-7-6-12(17)8-15(14)20(22)23/h6-8,10-11,13,18H,3-5,9H2,1-2H3,(H,19,21)
InChIKeyKASPWZFZLAGOTM-UHFFFAOYSA-N
MW339.82 g/mol
LogP3.60
Rot. Bonds5

About N-(4-chloro-2-nitrophenyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide

N-(4-chloro-2-nitrophenyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide (PubChem CID 112770341) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide
PubChem CID112770341
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide
SMILESCC1CCCC(NCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C1C
InChIInChI=1S/C16H22ClN3O3/c1-10-4-3-5-13(11(10)2)18-9-16(21)19-14-7-6-12(17)8-15(14)20(22)23/h6-8,10-11,13,18H,3-5,9H2,1-2H3,(H,19,21)
InChIKeyKASPWZFZLAGOTM-UHFFFAOYSA-N
XLogP3.60
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.60
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-(4-chlorophenyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide
CID 43078612
2-(4-chloro-2-nitrophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11920384
3-[(2,3-dimethylcyclohexyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide
CID 112810330
N-[(4-chloro-2-nitrophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 64907420
N-(3,5-dimethoxyphenyl)-2-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]-5-nitrobenzamide
CID 44522298
N-(5-chloro-2-nitrophenyl)-2-(cyclooctylamino)acetamide
CID 9265553
2-[[(1S,2R)-2-methylcyclohexyl]amino]-N-(4-methyl-3-nitrophenyl)acetamide
CID 8890661
4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
CID 29030722
N-[(4-chloro-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
CID 62102230
5-chloro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 43686013
4-chloro-N-(2-ethylcyclohexyl)-2-nitroaniline
CID 55223833
4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline
CID 103703976

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide (CID 112770341) is N-(4-chloro-2-nitrophenyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide is CC1CCCC(NCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C1C.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide?
The InChIKey is KASPWZFZLAGOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-10-4-3-5-13(11(10)2)18-9-16(21)19-14-7-6-12(17)8-15(14)20(22)23/h6-8,10-11,13,18H,3-5,9H2,1-2H3,(H,19,21).
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide?
N-(4-chloro-2-nitrophenyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide has a molecular weight of 339.82 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide is sourced from PubChem (CID 112770341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).