N-(2-aminoethyl)-1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]piperidine-3-carboxamide;hydrochloride

C16H27ClN6O4 — CID 119482394

IUPACN-(2-aminoethyl)-1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]piperidine-3-carboxamide;hydrochloride
SMILESCc1nn(CCC(=O)N2CCCC(C(=O)NCCN)C2)c(C)c1[N+](=O)[O-].Cl
InChIInChI=1S/C16H26N6O4.ClH/c1-11-15(22(25)26)12(2)21(19-11)9-5-14(23)20-8-3-4-13(10-20)16(24)18-7-6-17;/h13H,3-10,17H2,1-2H3,(H,18,24);1H
InChIKeyXTXVUMAYIYTMGD-UHFFFAOYSA-N
MW402.88 g/mol
LogP0.53
Rot. Bonds7

About N-(2-aminoethyl)-1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]piperidine-3-carboxamide;hydrochloride

N-(2-aminoethyl)-1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]piperidine-3-carboxamide;hydrochloride (PubChem CID 119482394) has the molecular formula C16H27ClN6O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]piperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]piperidine-3-carboxamide;hydrochloride
PubChem CID119482394
Molecular FormulaC16H27ClN6O4
Molecular Weight402.88 g/mol
Exact Mass402.18
IUPAC NameN-(2-aminoethyl)-1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]piperidine-3-carboxamide;hydrochloride
SMILESCc1nn(CCC(=O)N2CCCC(C(=O)NCCN)C2)c(C)c1[N+](=O)[O-].Cl
InChIInChI=1S/C16H26N6O4.ClH/c1-11-15(22(25)26)12(2)21(19-11)9-5-14(23)20-8-3-4-13(10-20)16(24)18-7-6-17;/h13H,3-10,17H2,1-2H3,(H,18,24);1H
InChIKeyXTXVUMAYIYTMGD-UHFFFAOYSA-N
XLogP0.53
TPSA136.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
CID 119381813
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119493827
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119546989
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 17020847
ethyl 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate
CID 51163970
N-(2-aminoethyl)-1-propanoylpiperidine-3-carboxamide;hydrochloride
CID 119385384
N-(2-aminoethyl)-1-[3-(5-chloro-3-methyl-1,2-oxazol-4-yl)propanoyl]piperidine-3-carboxamide
CID 119479646
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119652196
1-(3-aminopropanoyl)-N-propylpiperidine-3-carboxamide;hydrochloride
CID 119311754
N-(2-aminoethyl)-1-[3-(cyclohexanecarbonylamino)butanoyl]piperidine-3-carboxamide
CID 119479921
N-(2-aminoethyl)-1-(2-methyl-5-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119479704
1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]piperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]piperidine-3-carboxamide;hydrochloride (CID 119482394) is N-(2-aminoethyl)-1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]piperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]piperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]piperidine-3-carboxamide;hydrochloride is Cc1nn(CCC(=O)N2CCCC(C(=O)NCCN)C2)c(C)c1[N+](=O)[O-].Cl.
What is the InChIKey of N-(2-aminoethyl)-1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]piperidine-3-carboxamide;hydrochloride?
The InChIKey is XTXVUMAYIYTMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O4.ClH/c1-11-15(22(25)26)12(2)21(19-11)9-5-14(23)20-8-3-4-13(10-20)16(24)18-7-6-17;/h13H,3-10,17H2,1-2H3,(H,18,24);1H.
What are the key properties of N-(2-aminoethyl)-1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]piperidine-3-carboxamide;hydrochloride?
N-(2-aminoethyl)-1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]piperidine-3-carboxamide;hydrochloride has a molecular weight of 402.88 g/mol, XLogP of 0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119482394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).