N-[(2-nitrophenyl)methyl]-3-piperidin-3-ylbutanamide

C16H23N3O3 — CID 119706778

IUPACN-[(2-nitrophenyl)methyl]-3-piperidin-3-ylbutanamide
SMILESCC(CC(=O)NCc1ccccc1[N+](=O)[O-])C1CCCNC1
InChIInChI=1S/C16H23N3O3/c1-12(13-6-4-8-17-10-13)9-16(20)18-11-14-5-2-3-7-15(14)19(21)22/h2-3,5,7,12-13,17H,4,6,8-11H2,1H3,(H,18,20)
InChIKeyUYFYYWBUXHCRTA-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.24
Rot. Bonds6

About N-[(2-nitrophenyl)methyl]-3-piperidin-3-ylbutanamide

N-[(2-nitrophenyl)methyl]-3-piperidin-3-ylbutanamide (PubChem CID 119706778) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]-3-piperidin-3-ylbutanamide.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methyl]-3-piperidin-3-ylbutanamide
PubChem CID119706778
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC NameN-[(2-nitrophenyl)methyl]-3-piperidin-3-ylbutanamide
SMILESCC(CC(=O)NCc1ccccc1[N+](=O)[O-])C1CCCNC1
InChIInChI=1S/C16H23N3O3/c1-12(13-6-4-8-17-10-13)9-16(20)18-11-14-5-2-3-7-15(14)19(21)22/h2-3,5,7,12-13,17H,4,6,8-11H2,1H3,(H,18,20)
InChIKeyUYFYYWBUXHCRTA-UHFFFAOYSA-N
XLogP2.24
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
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-(2-nitrophenyl)-3-piperidin-3-ylbutanamide
CID 81048657
N-[2-(2-nitroanilino)ethyl]-3-piperidin-3-ylbutanamide
CID 119692379
N-[(2-methoxyphenyl)methyl]-3-piperidin-3-ylbutanamide
CID 81048441
3-piperidin-3-yl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
CID 119846768
N-[(2-methoxy-3-pyridinyl)methyl]-3-piperidin-3-ylbutanamide
CID 81049427
3-piperidin-3-yl-N-(pyridin-2-ylmethyl)butanamide
CID 81043996
N-[(3-ethyl-2-pyridinyl)methyl]-3-piperidin-3-ylbutanamide
CID 82737570
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-piperidin-3-ylbutanamide;dihydrochloride
CID 119845542
N-[2-(2-methylphenyl)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119688188
N-[(2,5-dimethoxyphenyl)methyl]-3-piperidin-3-ylbutanamide
CID 119703187
N-[(3-methyl-2-pyridinyl)methyl]-3-piperidin-3-ylbutanamide;dihydrochloride
CID 119869388
N-(2-anilino-2-oxoethyl)-3-piperidin-3-ylbutanamide
CID 119738344

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methyl]-3-piperidin-3-ylbutanamide?
The IUPAC name of N-[(2-nitrophenyl)methyl]-3-piperidin-3-ylbutanamide (CID 119706778) is N-[(2-nitrophenyl)methyl]-3-piperidin-3-ylbutanamide.
What is the SMILES notation for N-[(2-nitrophenyl)methyl]-3-piperidin-3-ylbutanamide?
The canonical SMILES for N-[(2-nitrophenyl)methyl]-3-piperidin-3-ylbutanamide is CC(CC(=O)NCc1ccccc1[N+](=O)[O-])C1CCCNC1.
What is the InChIKey of N-[(2-nitrophenyl)methyl]-3-piperidin-3-ylbutanamide?
The InChIKey is UYFYYWBUXHCRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-12(13-6-4-8-17-10-13)9-16(20)18-11-14-5-2-3-7-15(14)19(21)22/h2-3,5,7,12-13,17H,4,6,8-11H2,1H3,(H,18,20).
What are the key properties of N-[(2-nitrophenyl)methyl]-3-piperidin-3-ylbutanamide?
N-[(2-nitrophenyl)methyl]-3-piperidin-3-ylbutanamide has a molecular weight of 305.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methyl]-3-piperidin-3-ylbutanamide is sourced from PubChem (CID 119706778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).