(2S,4S)-2-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]piperidine-4-carboxamide;hydrochloride

C17H27ClN4O3 — CID 120635257

IUPAC(2S,4S)-2-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]piperidine-4-carboxamide;hydrochloride
SMILESCc1ccc(NCCCNC(=O)[C@H]2CCN[C@@H](C)C2)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C17H26N4O3.ClH/c1-12-4-5-15(16(10-12)21(23)24)19-7-3-8-20-17(22)14-6-9-18-13(2)11-14;/h4-5,10,13-14,18-19H,3,6-9,11H2,1-2H3,(H,20,22);1H/t13-,14-;/m0./s1
InChIKeyKUPSQANLVYLRRI-IODNYQNNSA-N
MW370.88 g/mol
LogP2.63
Rot. Bonds7

About (2S,4S)-2-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]piperidine-4-carboxamide;hydrochloride

(2S,4S)-2-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]piperidine-4-carboxamide;hydrochloride (PubChem CID 120635257) has the molecular formula C17H27ClN4O3 and a molecular weight of 370.88 g/mol. Its IUPAC name is (2S,4S)-2-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-2-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]piperidine-4-carboxamide;hydrochloride
PubChem CID120635257
Molecular FormulaC17H27ClN4O3
Molecular Weight370.88 g/mol
Exact Mass370.18
IUPAC Name(2S,4S)-2-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]piperidine-4-carboxamide;hydrochloride
SMILESCc1ccc(NCCCNC(=O)[C@H]2CCN[C@@H](C)C2)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C17H26N4O3.ClH/c1-12-4-5-15(16(10-12)21(23)24)19-7-3-8-20-17(22)14-6-9-18-13(2)11-14;/h4-5,10,13-14,18-19H,3,6-9,11H2,1-2H3,(H,20,22);1H/t13-,14-;/m0./s1
InChIKeyKUPSQANLVYLRRI-IODNYQNNSA-N
XLogP2.63
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-amino-N-[3-(4-methyl-2-nitroanilino)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 119799063
N-[3-(4-methyl-2-nitroanilino)propyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119332467
(2S,4S)-2-methyl-N-[4-(4-nitrophenyl)butyl]piperidine-4-carboxamide;hydrochloride
CID 120631574
(2S)-2-amino-4-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride
CID 119799103
2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]pentanamide;hydrochloride
CID 119332475
4-methyl-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104972924
2-amino-N-[3-(4-methyl-2-nitroanilino)propyl]-2-phenylacetamide;hydrochloride
CID 119332473
(2S,4S)-N-[3-[(4-fluorobenzoyl)amino]propyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120632447
(2S,4S)-N-(2,5-dimethylphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120615925
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
2-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 106739038
2-methyl-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 106739170

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-2-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]piperidine-4-carboxamide;hydrochloride (CID 120635257) is (2S,4S)-2-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-2-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-2-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]piperidine-4-carboxamide;hydrochloride is Cc1ccc(NCCCNC(=O)[C@H]2CCN[C@@H](C)C2)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of (2S,4S)-2-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is KUPSQANLVYLRRI-IODNYQNNSA-N. The full InChI is InChI=1S/C17H26N4O3.ClH/c1-12-4-5-15(16(10-12)21(23)24)19-7-3-8-20-17(22)14-6-9-18-13(2)11-14;/h4-5,10,13-14,18-19H,3,6-9,11H2,1-2H3,(H,20,22);1H/t13-,14-;/m0./s1.
What are the key properties of (2S,4S)-2-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]piperidine-4-carboxamide;hydrochloride?
(2S,4S)-2-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 370.88 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120635257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).