[3-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[3-[amino(methyl)amino]phenyl]methanone

C21H27ClN4O — CID 143151214

IUPAC[3-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[3-[amino(methyl)amino]phenyl]methanone
SMILESCN(N)c1cccc(C(=O)N2CCCC(C(N)Cc3cccc(Cl)c3)C2)c1
InChIInChI=1S/C21H27ClN4O/c1-25(24)19-9-3-6-16(13-19)21(27)26-10-4-7-17(14-26)20(23)12-15-5-2-8-18(22)11-15/h2-3,5-6,8-9,11,13,17,20H,4,7,10,12,14,23-24H2,1H3
InChIKeyLEXGGJDHHGWSGU-UHFFFAOYSA-N
MW386.93 g/mol
LogP3.07
Rot. Bonds5

About [3-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[3-[amino(methyl)amino]phenyl]methanone

[3-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[3-[amino(methyl)amino]phenyl]methanone (PubChem CID 143151214) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is [3-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[3-[amino(methyl)amino]phenyl]methanone.

Molecular Properties

Compound Name[3-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[3-[amino(methyl)amino]phenyl]methanone
PubChem CID143151214
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC Name[3-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[3-[amino(methyl)amino]phenyl]methanone
SMILESCN(N)c1cccc(C(=O)N2CCCC(C(N)Cc3cccc(Cl)c3)C2)c1
InChIInChI=1S/C21H27ClN4O/c1-25(24)19-9-3-6-16(13-19)21(27)26-10-4-7-17(14-26)20(23)12-15-5-2-8-18(22)11-15/h2-3,5-6,8-9,11,13,17,20H,4,7,10,12,14,23-24H2,1H3
InChIKeyLEXGGJDHHGWSGU-UHFFFAOYSA-N
XLogP3.07
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylic acid
CID 141133176
tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 11631457
[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 59009387
2-(3-chlorophenyl)-1-cyclopentylethanamine
CID 60818439
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 124686638
(3-chlorophenyl)-[3-[(3-chlorophenyl)methoxy]piperidin-1-yl]methanone
CID 46028796
azepan-1-yl-[1-(3-chlorobenzoyl)piperidin-3-yl]methanone
CID 662429
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 119593293
3-[3-(1-aminoethyl)piperidine-1-carbonyl]-N-ethyl-N-methylbenzamide;hydrochloride
CID 119596828
[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;formic acid
CID 161030280
[3-[(dimethylamino)methyl]phenyl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 124575046
3-[3-(1-aminoethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119595557

Frequently Asked Questions

What is the IUPAC name of [3-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[3-[amino(methyl)amino]phenyl]methanone?
The IUPAC name of [3-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[3-[amino(methyl)amino]phenyl]methanone (CID 143151214) is [3-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[3-[amino(methyl)amino]phenyl]methanone.
What is the SMILES notation for [3-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[3-[amino(methyl)amino]phenyl]methanone?
The canonical SMILES for [3-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[3-[amino(methyl)amino]phenyl]methanone is CN(N)c1cccc(C(=O)N2CCCC(C(N)Cc3cccc(Cl)c3)C2)c1.
What is the InChIKey of [3-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[3-[amino(methyl)amino]phenyl]methanone?
The InChIKey is LEXGGJDHHGWSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-25(24)19-9-3-6-16(13-19)21(27)26-10-4-7-17(14-26)20(23)12-15-5-2-8-18(22)11-15/h2-3,5-6,8-9,11,13,17,20H,4,7,10,12,14,23-24H2,1H3.
What are the key properties of [3-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[3-[amino(methyl)amino]phenyl]methanone?
[3-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[3-[amino(methyl)amino]phenyl]methanone has a molecular weight of 386.93 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[3-[amino(methyl)amino]phenyl]methanone is sourced from PubChem (CID 143151214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).