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

C21H33ClN4O3 — CID 119596427

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
SMILESCC1CC(C)CN(c2ccc(C(=O)N3CCCC(C(C)N)C3)cc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C21H32N4O3.ClH/c1-14-9-15(2)12-24(11-14)19-7-6-17(10-20(19)25(27)28)21(26)23-8-4-5-18(13-23)16(3)22;/h6-7,10,14-16,18H,4-5,8-9,11-13,22H2,1-3H3;1H
InChIKeySHLPNMSXFOFLHO-UHFFFAOYSA-N
MW424.97 g/mol
LogP3.70
Rot. Bonds4

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

[3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride (PubChem CID 119596427) has the molecular formula C21H33ClN4O3 and a molecular weight of 424.97 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
PubChem CID119596427
Molecular FormulaC21H33ClN4O3
Molecular Weight424.97 g/mol
Exact Mass424.22
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
SMILESCC1CC(C)CN(c2ccc(C(=O)N3CCCC(C(C)N)C3)cc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C21H32N4O3.ClH/c1-14-9-15(2)12-24(11-14)19-7-6-17(10-20(19)25(27)28)21(26)23-8-4-5-18(13-23)16(3)22;/h6-7,10,14-16,18H,4-5,8-9,11-13,22H2,1-3H3;1H
InChIKeySHLPNMSXFOFLHO-UHFFFAOYSA-N
XLogP3.70
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.97
LogP ≤ 53.70
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'}

Analyze [3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
CID 119381387
[3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
CID 119596338
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119563649
[3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119594599
[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-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride
CID 119594735
[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119413117
[3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride
CID 119595443
(2-oxo-2-piperidin-1-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 7765700
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 46655972
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone
CID 124592263

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride (CID 119596427) is [3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride is CC1CC(C)CN(c2ccc(C(=O)N3CCCC(C(C)N)C3)cc2[N+](=O)[O-])C1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride?
The InChIKey is SHLPNMSXFOFLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3.ClH/c1-14-9-15(2)12-24(11-14)19-7-6-17(10-20(19)25(27)28)21(26)23-8-4-5-18(13-23)16(3)22;/h6-7,10,14-16,18H,4-5,8-9,11-13,22H2,1-3H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride has a molecular weight of 424.97 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride is sourced from PubChem (CID 119596427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).