2-(4-aminophenyl)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride

C20H30ClN3O2 — CID 119738132

IUPAC2-(4-aminophenyl)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCC1CCN(C(=O)C2CCN(C(=O)Cc3ccc(N)cc3)CC2)CC1.Cl
InChIInChI=1S/C20H29N3O2.ClH/c1-15-6-10-23(11-7-15)20(25)17-8-12-22(13-9-17)19(24)14-16-2-4-18(21)5-3-16;/h2-5,15,17H,6-14,21H2,1H3;1H
InChIKeyNESIPGWXFPBFCZ-UHFFFAOYSA-N
MW379.93 g/mol
LogP2.73
Rot. Bonds3

About 2-(4-aminophenyl)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride

2-(4-aminophenyl)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 119738132) has the molecular formula C20H30ClN3O2 and a molecular weight of 379.93 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride
PubChem CID119738132
Molecular FormulaC20H30ClN3O2
Molecular Weight379.93 g/mol
Exact Mass379.20
IUPAC Name2-(4-aminophenyl)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCC1CCN(C(=O)C2CCN(C(=O)Cc3ccc(N)cc3)CC2)CC1.Cl
InChIInChI=1S/C20H29N3O2.ClH/c1-15-6-10-23(11-7-15)20(25)17-8-12-22(13-9-17)19(24)14-16-2-4-18(21)5-3-16;/h2-5,15,17H,6-14,21H2,1H3;1H
InChIKeyNESIPGWXFPBFCZ-UHFFFAOYSA-N
XLogP2.73
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110465876
1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030537
2-(4-aminophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 119842927
2-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 668771
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 113005998
N-[1-[2-(4-aminophenyl)acetyl]piperidin-4-yl]cyclopropanecarboxamide
CID 119702473
2-(4-aminophenyl)-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 62936167
1-[2-(4-aminophenyl)acetyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 119759278
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
2-[1-[2-(4-aminophenyl)acetyl]piperidin-4-yl]acetamide
CID 60964094
2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone
CID 119891341
2-[4-(aminomethyl)phenyl]-1-(3-methylpyrrolidin-1-yl)ethanone
CID 63590667

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(4-aminophenyl)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride (CID 119738132) is 2-(4-aminophenyl)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride is CC1CCN(C(=O)C2CCN(C(=O)Cc3ccc(N)cc3)CC2)CC1.Cl.
What is the InChIKey of 2-(4-aminophenyl)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is NESIPGWXFPBFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.ClH/c1-15-6-10-23(11-7-15)20(25)17-8-12-22(13-9-17)19(24)14-16-2-4-18(21)5-3-16;/h2-5,15,17H,6-14,21H2,1H3;1H.
What are the key properties of 2-(4-aminophenyl)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride?
2-(4-aminophenyl)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 379.93 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119738132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).