(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide

C21H32N4O3 — CID 11928083

IUPAC(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
SMILESC[C@H]1[C@@H](NC(=O)[C@@H](C)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CCC[C@@H]1C
InChIInChI=1S/C21H32N4O3/c1-15-5-4-6-20(16(15)2)22-21(26)17(3)23-11-13-24(14-12-23)18-7-9-19(10-8-18)25(27)28/h7-10,15-17,20H,4-6,11-14H2,1-3H3,(H,22,26)/t15-,16+,17+,20-/m0/s1
InChIKeyCSUQKOYRZKSDMD-XLSPSMHOSA-N
MW388.51 g/mol
LogP3.05
Rot. Bonds5

About (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide

(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide (PubChem CID 11928083) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
PubChem CID11928083
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
SMILESC[C@H]1[C@@H](NC(=O)[C@@H](C)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CCC[C@@H]1C
InChIInChI=1S/C21H32N4O3/c1-15-5-4-6-20(16(15)2)22-21(26)17(3)23-11-13-24(14-12-23)18-7-9-19(10-8-18)25(27)28/h7-10,15-17,20H,4-6,11-14H2,1-3H3,(H,22,26)/t15-,16+,17+,20-/m0/s1
InChIKeyCSUQKOYRZKSDMD-XLSPSMHOSA-N
XLogP3.05
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 11927997
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 11930160
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 11930158
(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]propanamide
CID 11928091
N-(cyclopropylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 55472130
(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 8703916
(2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 124804974
(2S)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-propylpropanamide
CID 40741789
N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 3957951
N-(2,3-dimethylcyclohexyl)-4-nitrobenzamide
CID 3684866
(2S)-N-(2-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 31629845
N-(2,3-dimethylcyclohexyl)-2-(4-nitrophenyl)acetamide
CID 51165974

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide?
The IUPAC name of (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide (CID 11928083) is (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide.
What is the SMILES notation for (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide?
The canonical SMILES for (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide is C[C@H]1[C@@H](NC(=O)[C@@H](C)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CCC[C@@H]1C.
What is the InChIKey of (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide?
The InChIKey is CSUQKOYRZKSDMD-XLSPSMHOSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-15-5-4-6-20(16(15)2)22-21(26)17(3)23-11-13-24(14-12-23)18-7-9-19(10-8-18)25(27)28/h7-10,15-17,20H,4-6,11-14H2,1-3H3,(H,22,26)/t15-,16+,17+,20-/m0/s1.
What are the key properties of (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide?
(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide has a molecular weight of 388.51 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 11928083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).