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

C20H30N4O3 — CID 11930158

IUPACN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H30N4O3/c1-15-4-3-5-19(16(15)2)21-20(25)14-22-10-12-23(13-11-22)17-6-8-18(9-7-17)24(26)27/h6-9,15-16,19H,3-5,10-14H2,1-2H3,(H,21,25)/t15-,16-,19-/m1/s1
InChIKeyBDGFNGRKQGODSG-GPMSIDNRSA-N
MW374.49 g/mol
LogP2.66
Rot. Bonds5

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

N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide (PubChem CID 11930158) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
PubChem CID11930158
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H30N4O3/c1-15-4-3-5-19(16(15)2)21-20(25)14-22-10-12-23(13-11-22)17-6-8-18(9-7-17)24(26)27/h6-9,15-16,19H,3-5,10-14H2,1-2H3,(H,21,25)/t15-,16-,19-/m1/s1
InChIKeyBDGFNGRKQGODSG-GPMSIDNRSA-N
XLogP2.66
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.66
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

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 11930160
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 11932212
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11930166
N-cyclopropyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198597
(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 11928083
N-(2,3-dimethylcyclohexyl)-2-(4-nitrophenyl)acetamide
CID 51165974
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 11933778
N-(cyclopentylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 27172798
N-ethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 36727936
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-nitrophenoxy)acetamide
CID 11907144
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8542887
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 11929363

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide (CID 11930158) is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide?
The InChIKey is BDGFNGRKQGODSG-GPMSIDNRSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-15-4-3-5-19(16(15)2)21-20(25)14-22-10-12-23(13-11-22)17-6-8-18(9-7-17)24(26)27/h6-9,15-16,19H,3-5,10-14H2,1-2H3,(H,21,25)/t15-,16-,19-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide?
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide has a molecular weight of 374.49 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 11930158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).