N-(2-methyl-3-nitrophenyl)-3-piperidin-4-ylbutanamide;hydrochloride

C16H24ClN3O3 — CID 119676039

IUPACN-(2-methyl-3-nitrophenyl)-3-piperidin-4-ylbutanamide;hydrochloride
SMILESCc1c(NC(=O)CC(C)C2CCNCC2)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H23N3O3.ClH/c1-11(13-6-8-17-9-7-13)10-16(20)18-14-4-3-5-15(12(14)2)19(21)22;/h3-5,11,13,17H,6-10H2,1-2H3,(H,18,20);1H
InChIKeyRWLAWAIULBJKSK-UHFFFAOYSA-N
MW341.84 g/mol
LogP3.29
Rot. Bonds5

About N-(2-methyl-3-nitrophenyl)-3-piperidin-4-ylbutanamide;hydrochloride

N-(2-methyl-3-nitrophenyl)-3-piperidin-4-ylbutanamide;hydrochloride (PubChem CID 119676039) has the molecular formula C16H24ClN3O3 and a molecular weight of 341.84 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-3-piperidin-4-ylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-3-piperidin-4-ylbutanamide;hydrochloride
PubChem CID119676039
Molecular FormulaC16H24ClN3O3
Molecular Weight341.84 g/mol
Exact Mass341.15
IUPAC NameN-(2-methyl-3-nitrophenyl)-3-piperidin-4-ylbutanamide;hydrochloride
SMILESCc1c(NC(=O)CC(C)C2CCNCC2)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H23N3O3.ClH/c1-11(13-6-8-17-9-7-13)10-16(20)18-14-4-3-5-15(12(14)2)19(21)22;/h3-5,11,13,17H,6-10H2,1-2H3,(H,18,20);1H
InChIKeyRWLAWAIULBJKSK-UHFFFAOYSA-N
XLogP3.29
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.29
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-(4-methyl-3-nitrophenyl)-3-piperidin-4-ylbutanamide
CID 119670842
N-(2-nitrophenyl)-3-piperidin-3-ylbutanamide
CID 81048657
2-cyclopentyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9395610
N-(2-tert-butylphenyl)-3-piperidin-4-ylbutanamide;hydrochloride
CID 119399928
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
N-[2-(difluoromethylsulfanyl)phenyl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119687144
N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 61016357
N-[2-(ethylaminomethyl)phenyl]-3-piperidin-4-ylbutanamide
CID 122080277
N-[2-(2,2-difluoroethoxy)phenyl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119814484
N-(4-iodo-2-methylphenyl)-3-piperidin-4-ylbutanamide
CID 119672088
3-cyclohexyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 890273
1-(1-cyclopropyl-2,2-difluoroethyl)-3-(2-methyl-3-nitrophenyl)urea
CID 127266317

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-3-piperidin-4-ylbutanamide;hydrochloride?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-3-piperidin-4-ylbutanamide;hydrochloride (CID 119676039) is N-(2-methyl-3-nitrophenyl)-3-piperidin-4-ylbutanamide;hydrochloride.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-3-piperidin-4-ylbutanamide;hydrochloride?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-3-piperidin-4-ylbutanamide;hydrochloride is Cc1c(NC(=O)CC(C)C2CCNCC2)cccc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-3-piperidin-4-ylbutanamide;hydrochloride?
The InChIKey is RWLAWAIULBJKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3.ClH/c1-11(13-6-8-17-9-7-13)10-16(20)18-14-4-3-5-15(12(14)2)19(21)22;/h3-5,11,13,17H,6-10H2,1-2H3,(H,18,20);1H.
What are the key properties of N-(2-methyl-3-nitrophenyl)-3-piperidin-4-ylbutanamide;hydrochloride?
N-(2-methyl-3-nitrophenyl)-3-piperidin-4-ylbutanamide;hydrochloride has a molecular weight of 341.84 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-3-piperidin-4-ylbutanamide;hydrochloride is sourced from PubChem (CID 119676039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).