1-[4-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride

C21H32ClN3O2 — CID 119487743

IUPAC1-[4-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride
SMILESCNC1CCCN(C(=O)C2CCN(C(=O)CCc3ccccc3)CC2)C1.Cl
InChIInChI=1S/C21H31N3O2.ClH/c1-22-19-8-5-13-24(16-19)21(26)18-11-14-23(15-12-18)20(25)10-9-17-6-3-2-4-7-17;/h2-4,6-7,18-19,22H,5,8-16H2,1H3;1H
InChIKeyMQIUPGXUUKHHKI-UHFFFAOYSA-N
MW393.96 g/mol
LogP2.49
Rot. Bonds5

About 1-[4-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride

1-[4-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride (PubChem CID 119487743) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is 1-[4-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride
PubChem CID119487743
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC Name1-[4-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride
SMILESCNC1CCCN(C(=O)C2CCN(C(=O)CCc3ccccc3)CC2)C1.Cl
InChIInChI=1S/C21H31N3O2.ClH/c1-22-19-8-5-13-24(16-19)21(26)18-11-14-23(15-12-18)20(25)10-9-17-6-3-2-4-7-17;/h2-4,6-7,18-19,22H,5,8-16H2,1H3;1H
InChIKeyMQIUPGXUUKHHKI-UHFFFAOYSA-N
XLogP2.49
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(methylamino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 81425109
N-cyclohexyl-4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]piperazine-1-carboxamide
CID 55634615
3-phenyl-1-[4-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 56544865
3-(4-bromophenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119492298
(3S)-1-(3-phenylpropanoyl)-N-[(3R)-1-(3-phenylpropanoyl)piperidin-3-yl]piperidine-3-carboxamide
CID 102220745
1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 119635073
(3S)-N-methyl-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 154967020
[3-(methylamino)piperidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone;hydrochloride
CID 119491186
(1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489941
3-(2-chlorophenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119488394
3-(4-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 62535020
4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]morpholine-2-carboxylic acid
CID 119239884

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride?
The IUPAC name of 1-[4-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride (CID 119487743) is 1-[4-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[4-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride is CNC1CCCN(C(=O)C2CCN(C(=O)CCc3ccccc3)CC2)C1.Cl.
What is the InChIKey of 1-[4-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride?
The InChIKey is MQIUPGXUUKHHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2.ClH/c1-22-19-8-5-13-24(16-19)21(26)18-11-14-23(15-12-18)20(25)10-9-17-6-3-2-4-7-17;/h2-4,6-7,18-19,22H,5,8-16H2,1H3;1H.
What are the key properties of 1-[4-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride?
1-[4-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride has a molecular weight of 393.96 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 119487743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).