1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride

C21H32ClN3O2 — CID 119520839

IUPAC1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
SMILESCC(N)C1CCN(C(=O)C2CCCN(C(=O)Cc3ccccc3)C2)CC1.Cl
InChIInChI=1S/C21H31N3O2.ClH/c1-16(22)18-9-12-23(13-10-18)21(26)19-8-5-11-24(15-19)20(25)14-17-6-3-2-4-7-17;/h2-4,6-7,16,18-19H,5,8-15,22H2,1H3;1H
InChIKeyWGUSAFJECJURGH-UHFFFAOYSA-N
MW393.96 g/mol
LogP2.48
Rot. Bonds4

About 1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride

1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride (PubChem CID 119520839) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is 1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
PubChem CID119520839
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC Name1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
SMILESCC(N)C1CCN(C(=O)C2CCCN(C(=O)Cc3ccccc3)C2)CC1.Cl
InChIInChI=1S/C21H31N3O2.ClH/c1-16(22)18-9-12-23(13-10-18)21(26)19-8-5-11-24(15-19)20(25)14-17-6-3-2-4-7-17;/h2-4,6-7,16,18-19H,5,8-15,22H2,1H3;1H
InChIKeyWGUSAFJECJURGH-UHFFFAOYSA-N
XLogP2.48
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119487183
[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone
CID 119518359
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 113005998
1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 119418627
2-[4-[1-(2-phenylacetyl)piperidine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55606843
1-[3-[2-(aminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119469695
1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 78861461
N-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-2-phenylacetamide;hydrochloride
CID 119593240
(3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120952273
[4-(1-aminoethyl)piperidin-1-yl]-[1-(pyridine-4-carbonyl)piperidin-3-yl]methanone
CID 119517024
1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one
CID 119517575
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride
CID 119595026

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride?
The IUPAC name of 1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride (CID 119520839) is 1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride.
What is the SMILES notation for 1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride?
The canonical SMILES for 1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride is CC(N)C1CCN(C(=O)C2CCCN(C(=O)Cc3ccccc3)C2)CC1.Cl.
What is the InChIKey of 1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride?
The InChIKey is WGUSAFJECJURGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2.ClH/c1-16(22)18-9-12-23(13-10-18)21(26)19-8-5-11-24(15-19)20(25)14-17-6-3-2-4-7-17;/h2-4,6-7,16,18-19H,5,8-15,22H2,1H3;1H.
What are the key properties of 1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride?
1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride has a molecular weight of 393.96 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride is sourced from PubChem (CID 119520839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).