[(1S)-2-[1-[(dimethylamino)methyl]cyclohexyl]-1-phenylethyl] 4-nitrobenzoate

C24H30N2O4 — CID 7212844

IUPAC[(1S)-2-[1-[(dimethylamino)methyl]cyclohexyl]-1-phenylethyl] 4-nitrobenzoate
SMILESCN(C)CC1(C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)CCCCC1
InChIInChI=1S/C24H30N2O4/c1-25(2)18-24(15-7-4-8-16-24)17-22(19-9-5-3-6-10-19)30-23(27)20-11-13-21(14-12-20)26(28)29/h3,5-6,9-14,22H,4,7-8,15-18H2,1-2H3/t22-/m0/s1
InChIKeyUXEKRVFCTZLYSL-QFIPXVFZSA-N
MW410.51 g/mol
LogP5.40
Rot. Bonds8

About [(1S)-2-[1-[(dimethylamino)methyl]cyclohexyl]-1-phenylethyl] 4-nitrobenzoate

[(1S)-2-[1-[(dimethylamino)methyl]cyclohexyl]-1-phenylethyl] 4-nitrobenzoate (PubChem CID 7212844) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is [(1S)-2-[1-[(dimethylamino)methyl]cyclohexyl]-1-phenylethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1S)-2-[1-[(dimethylamino)methyl]cyclohexyl]-1-phenylethyl] 4-nitrobenzoate
PubChem CID7212844
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name[(1S)-2-[1-[(dimethylamino)methyl]cyclohexyl]-1-phenylethyl] 4-nitrobenzoate
SMILESCN(C)CC1(C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)CCCCC1
InChIInChI=1S/C24H30N2O4/c1-25(2)18-24(15-7-4-8-16-24)17-22(19-9-5-3-6-10-19)30-23(27)20-11-13-21(14-12-20)26(28)29/h3,5-6,9-14,22H,4,7-8,15-18H2,1-2H3/t22-/m0/s1
InChIKeyUXEKRVFCTZLYSL-QFIPXVFZSA-N
XLogP5.40
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.40
H-Bond Donors ≤ 50
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'}

Analyze [(1S)-2-[1-[(dimethylamino)methyl]cyclohexyl]-1-phenylethyl] 4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate
CID 10717064
(2-ethenylidene-1-phenylhexyl) 4-nitrobenzoate
CID 53236048
2-[1-[[(2-benzoyloxy-2-phenylethoxy)carbonylamino]methyl]cyclohexyl]acetic acid
CID 22340972
[methyl-(2-phenylacetyl)amino] 4-nitrobenzoate
CID 11823167
butan-2-yl 4-nitrobenzoate
CID 591695
pentan-3-yl 4-nitrobenzoate
CID 91720901
[(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate
CID 155682316
[(2S)-1-[methyl(diphenyl)silyl]-3-[(2S)-2-silylpyrrolidin-2-yl]propan-2-yl] 4-nitrobenzoate
CID 148756420
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid
CID 71382838
methyl 3-[3-methoxy-1-(4-nitrobenzoyl)oxypropyl]benzoate
CID 166705812
(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl) 4-nitrobenzoate
CID 166524069

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[1-[(dimethylamino)methyl]cyclohexyl]-1-phenylethyl] 4-nitrobenzoate?
The IUPAC name of [(1S)-2-[1-[(dimethylamino)methyl]cyclohexyl]-1-phenylethyl] 4-nitrobenzoate (CID 7212844) is [(1S)-2-[1-[(dimethylamino)methyl]cyclohexyl]-1-phenylethyl] 4-nitrobenzoate.
What is the SMILES notation for [(1S)-2-[1-[(dimethylamino)methyl]cyclohexyl]-1-phenylethyl] 4-nitrobenzoate?
The canonical SMILES for [(1S)-2-[1-[(dimethylamino)methyl]cyclohexyl]-1-phenylethyl] 4-nitrobenzoate is CN(C)CC1(C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)CCCCC1.
What is the InChIKey of [(1S)-2-[1-[(dimethylamino)methyl]cyclohexyl]-1-phenylethyl] 4-nitrobenzoate?
The InChIKey is UXEKRVFCTZLYSL-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-25(2)18-24(15-7-4-8-16-24)17-22(19-9-5-3-6-10-19)30-23(27)20-11-13-21(14-12-20)26(28)29/h3,5-6,9-14,22H,4,7-8,15-18H2,1-2H3/t22-/m0/s1.
What are the key properties of [(1S)-2-[1-[(dimethylamino)methyl]cyclohexyl]-1-phenylethyl] 4-nitrobenzoate?
[(1S)-2-[1-[(dimethylamino)methyl]cyclohexyl]-1-phenylethyl] 4-nitrobenzoate has a molecular weight of 410.51 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[1-[(dimethylamino)methyl]cyclohexyl]-1-phenylethyl] 4-nitrobenzoate is sourced from PubChem (CID 7212844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).