(3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride

C19H29ClN4O3 — CID 119381387

IUPAC(3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
SMILESCC1CC(C)CN(c2ccc(C(=O)N3CCCC(N)C3)cc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C19H28N4O3.ClH/c1-13-8-14(2)11-22(10-13)17-6-5-15(9-18(17)23(25)26)19(24)21-7-3-4-16(20)12-21;/h5-6,9,13-14,16H,3-4,7-8,10-12,20H2,1-2H3;1H
InChIKeyNKDFOZKWRQTITJ-UHFFFAOYSA-N
MW396.92 g/mol
LogP3.06
Rot. Bonds3

About (3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride

(3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride (PubChem CID 119381387) has the molecular formula C19H29ClN4O3 and a molecular weight of 396.92 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
PubChem CID119381387
Molecular FormulaC19H29ClN4O3
Molecular Weight396.92 g/mol
Exact Mass396.19
IUPAC Name(3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
SMILESCC1CC(C)CN(c2ccc(C(=O)N3CCCC(N)C3)cc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C19H28N4O3.ClH/c1-13-8-14(2)11-22(10-13)17-6-5-15(9-18(17)23(25)26)19(24)21-7-3-4-16(20)12-21;/h5-6,9,13-14,16H,3-4,7-8,10-12,20H2,1-2H3;1H
InChIKeyNKDFOZKWRQTITJ-UHFFFAOYSA-N
XLogP3.06
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
CID 119596427
[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119413117
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119563649
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 78777281
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112799516
(3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119381080
(3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119377221
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 39950144
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 46655972
(2-oxo-2-piperidin-1-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 7765700
[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 102978473
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride?
The IUPAC name of (3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride (CID 119381387) is (3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride.
What is the SMILES notation for (3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride?
The canonical SMILES for (3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride is CC1CC(C)CN(c2ccc(C(=O)N3CCCC(N)C3)cc2[N+](=O)[O-])C1.Cl.
What is the InChIKey of (3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride?
The InChIKey is NKDFOZKWRQTITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3.ClH/c1-13-8-14(2)11-22(10-13)17-6-5-15(9-18(17)23(25)26)19(24)21-7-3-4-16(20)12-21;/h5-6,9,13-14,16H,3-4,7-8,10-12,20H2,1-2H3;1H.
What are the key properties of (3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride?
(3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride has a molecular weight of 396.92 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride is sourced from PubChem (CID 119381387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).