1-[3-(1-aminoethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one;hydrochloride

C24H33ClN2O — CID 119595280

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one;hydrochloride
SMILESCC(N)C1CCCN(C(=O)CC(Cc2ccccc2)Cc2ccccc2)C1.Cl
InChIInChI=1S/C24H32N2O.ClH/c1-19(25)23-13-8-14-26(18-23)24(27)17-22(15-20-9-4-2-5-10-20)16-21-11-6-3-7-12-21;/h2-7,9-12,19,22-23H,8,13-18,25H2,1H3;1H
InChIKeyVCRXVWDCNQCQSM-UHFFFAOYSA-N
MW400.99 g/mol
LogP4.49
Rot. Bonds7

About 1-[3-(1-aminoethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one;hydrochloride

1-[3-(1-aminoethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one;hydrochloride (PubChem CID 119595280) has the molecular formula C24H33ClN2O and a molecular weight of 400.99 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one;hydrochloride
PubChem CID119595280
Molecular FormulaC24H33ClN2O
Molecular Weight400.99 g/mol
Exact Mass400.23
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one;hydrochloride
SMILESCC(N)C1CCCN(C(=O)CC(Cc2ccccc2)Cc2ccccc2)C1.Cl
InChIInChI=1S/C24H32N2O.ClH/c1-19(25)23-13-8-14-26(18-23)24(27)17-22(15-20-9-4-2-5-10-20)16-21-11-6-3-7-12-21;/h2-7,9-12,19,22-23H,8,13-18,25H2,1H3;1H
InChIKeyVCRXVWDCNQCQSM-UHFFFAOYSA-N
XLogP4.49
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.99
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[3-(1-aminoethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one;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

N-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-2-phenylacetamide;hydrochloride
CID 119593240
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride
CID 119595026
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119593816
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-phenylcyclohexyl)ethanone
CID 119595751
(3R)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromophenyl)butan-1-one
CID 124592419
3-benzyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one
CID 111970521
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethylphenyl)butan-1-one
CID 119593639
1-[3-(1-aminoethyl)piperidin-1-yl]-3,4-dimethylpentan-1-one
CID 119596793
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride
CID 119592777
1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride
CID 119595885
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 95357592
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(2-benzylphenyl)methanone
CID 125135374

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one;hydrochloride?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one;hydrochloride (CID 119595280) is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one;hydrochloride is CC(N)C1CCCN(C(=O)CC(Cc2ccccc2)Cc2ccccc2)C1.Cl.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one;hydrochloride?
The InChIKey is VCRXVWDCNQCQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O.ClH/c1-19(25)23-13-8-14-26(18-23)24(27)17-22(15-20-9-4-2-5-10-20)16-21-11-6-3-7-12-21;/h2-7,9-12,19,22-23H,8,13-18,25H2,1H3;1H.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one;hydrochloride?
1-[3-(1-aminoethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one;hydrochloride has a molecular weight of 400.99 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one;hydrochloride is sourced from PubChem (CID 119595280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).