N-methyl-2-(4-nitrophenyl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide

C19H27N3O3 — CID 14632710

IUPACN-methyl-2-(4-nitrophenyl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide
SMILESCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCC[C@H]1N1CCCC1
InChIInChI=1S/C19H27N3O3/c1-20(17-6-2-3-7-18(17)21-12-4-5-13-21)19(23)14-15-8-10-16(11-9-15)22(24)25/h8-11,17-18H,2-7,12-14H2,1H3/t17-,18-/m1/s1
InChIKeyXFRBXJXHOVSGII-QZTJIDSGSA-N
MW345.44 g/mol
LogP3.00
Rot. Bonds5

About N-methyl-2-(4-nitrophenyl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide

N-methyl-2-(4-nitrophenyl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide (PubChem CID 14632710) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is N-methyl-2-(4-nitrophenyl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-(4-nitrophenyl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide
PubChem CID14632710
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC NameN-methyl-2-(4-nitrophenyl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide
SMILESCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCC[C@H]1N1CCCC1
InChIInChI=1S/C19H27N3O3/c1-20(17-6-2-3-7-18(17)21-12-4-5-13-21)19(23)14-15-8-10-16(11-9-15)22(24)25/h8-11,17-18H,2-7,12-14H2,1H3/t17-,18-/m1/s1
InChIKeyXFRBXJXHOVSGII-QZTJIDSGSA-N
XLogP3.00
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.00
H-Bond Donors ≤ 50
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-methyl-2-(4-nitrophenyl)-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 46878015
N-methyl-2-phenyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 46878006
2-(4-methoxyphenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
CID 54611509
(E)-but-2-enedioic acid;2-(4-chlorophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 54611504
2-(4-azidophenyl)-N-methyl-N-(2-piperidin-1-ylcyclohexyl)acetamide
CID 21328053
2-(3,4-dichlorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide;hydrochloride
CID 19872097
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(4-nitrophenyl)acetamide
CID 94869816
N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methyl-2-(4-nitrophenyl)acetamide;hydrochloride
CID 45265481
2-(3-chlorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide
CID 14771377
N-[2-(azetidin-1-yl)cyclononyl]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 21328090
N-cyclohexyl-N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 71897935
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-7-nitro-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;hydrochloride
CID 10345823

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-nitrophenyl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
The IUPAC name of N-methyl-2-(4-nitrophenyl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide (CID 14632710) is N-methyl-2-(4-nitrophenyl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide.
What is the SMILES notation for N-methyl-2-(4-nitrophenyl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
The canonical SMILES for N-methyl-2-(4-nitrophenyl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide is CN(C(=O)Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCC[C@H]1N1CCCC1.
What is the InChIKey of N-methyl-2-(4-nitrophenyl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
The InChIKey is XFRBXJXHOVSGII-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-20(17-6-2-3-7-18(17)21-12-4-5-13-21)19(23)14-15-8-10-16(11-9-15)22(24)25/h8-11,17-18H,2-7,12-14H2,1H3/t17-,18-/m1/s1.
What are the key properties of N-methyl-2-(4-nitrophenyl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
N-methyl-2-(4-nitrophenyl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide has a molecular weight of 345.44 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-nitrophenyl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide is sourced from PubChem (CID 14632710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).