N-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide

C20H31N3O3 — CID 43000012

IUPACN-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCC(C)CCCC(C)NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H31N3O3/c1-15(2)7-6-8-16(3)21-20(24)17-11-13-22(14-12-17)18-9-4-5-10-19(18)23(25)26/h4-5,9-10,15-17H,6-8,11-14H2,1-3H3,(H,21,24)
InChIKeyISUSLOCYMXNMMH-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.14
Rot. Bonds8

About N-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide

N-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide (PubChem CID 43000012) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
PubChem CID43000012
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC NameN-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCC(C)CCCC(C)NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H31N3O3/c1-15(2)7-6-8-16(3)21-20(24)17-11-13-22(14-12-17)18-9-4-5-10-19(18)23(25)26/h4-5,9-10,15-17H,6-8,11-14H2,1-3H3,(H,21,24)
InChIKeyISUSLOCYMXNMMH-UHFFFAOYSA-N
XLogP4.14
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
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-[(2R)-3-methylbutan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 40809904
N-(1-imidazol-1-ylpropan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 47055628
1-(2-nitrophenyl)-N-(1-phenylbutyl)piperidine-4-carboxamide
CID 17499311
methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate
CID 60618921
N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 25359789
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55662691
1-(2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 26861360
1-[(2S)-1-methoxypropan-2-yl]-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]thiourea
CID 9160710
1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 46600224
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 51323771
N-(2-methoxyethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 27659238
4-N-(6-methylheptan-2-yl)-1-N-phenylpiperidine-1,4-dicarboxamide
CID 51158606

Frequently Asked Questions

What is the IUPAC name of N-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of N-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide (CID 43000012) is N-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for N-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide is CC(C)CCCC(C)NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is ISUSLOCYMXNMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-15(2)7-6-8-16(3)21-20(24)17-11-13-22(14-12-17)18-9-4-5-10-19(18)23(25)26/h4-5,9-10,15-17H,6-8,11-14H2,1-3H3,(H,21,24).
What are the key properties of N-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide?
N-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 43000012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).