N-(1-cyanocyclohexyl)-N-methyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide

C20H27N5O3 — CID 38063405

IUPACN-(1-cyanocyclohexyl)-N-methyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
SMILESCN(C(=O)CN1CCN(c2ccccc2[N+](=O)[O-])CC1)C1(C#N)CCCCC1
InChIInChI=1S/C20H27N5O3/c1-22(20(16-21)9-5-2-6-10-20)19(26)15-23-11-13-24(14-12-23)17-7-3-4-8-18(17)25(27)28/h3-4,7-8H,2,5-6,9-15H2,1H3
InChIKeyIBOGZPOYDXQJQI-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.40
Rot. Bonds5

About N-(1-cyanocyclohexyl)-N-methyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide

N-(1-cyanocyclohexyl)-N-methyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide (PubChem CID 38063405) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-N-methyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-N-methyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
PubChem CID38063405
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC NameN-(1-cyanocyclohexyl)-N-methyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
SMILESCN(C(=O)CN1CCN(c2ccccc2[N+](=O)[O-])CC1)C1(C#N)CCCCC1
InChIInChI=1S/C20H27N5O3/c1-22(20(16-21)9-5-2-6-10-20)19(26)15-23-11-13-24(14-12-23)17-7-3-4-8-18(17)25(27)28/h3-4,7-8H,2,5-6,9-15H2,1H3
InChIKeyIBOGZPOYDXQJQI-UHFFFAOYSA-N
XLogP2.40
TPSA93.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 38517289
N-(1-cyanocyclohexyl)-N-methyl-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
CID 55462141
2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile
CID 16656297
3-(N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide
CID 34690444
N-(1-cyanocyclohexyl)-N-methyl-2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]acetamide
CID 98844659
2-[4-(2-nitrophenyl)piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 38065001
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
N-cyclopentyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 17396044
N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 112800026
N-(1-cyanocyclohexyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-methylacetamide
CID 8997613
N-(1-cyanocyclohexyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-methylacetamide
CID 78962673
butyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate
CID 78821425

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-N-methyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(1-cyanocyclohexyl)-N-methyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide (CID 38063405) is N-(1-cyanocyclohexyl)-N-methyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-N-methyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-N-methyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide is CN(C(=O)CN1CCN(c2ccccc2[N+](=O)[O-])CC1)C1(C#N)CCCCC1.
What is the InChIKey of N-(1-cyanocyclohexyl)-N-methyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?
The InChIKey is IBOGZPOYDXQJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-22(20(16-21)9-5-2-6-10-20)19(26)15-23-11-13-24(14-12-23)17-7-3-4-8-18(17)25(27)28/h3-4,7-8H,2,5-6,9-15H2,1H3.
What are the key properties of N-(1-cyanocyclohexyl)-N-methyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?
N-(1-cyanocyclohexyl)-N-methyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide has a molecular weight of 385.47 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-N-methyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 38063405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).