2-[1-(3-aminocyclohexanecarbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone;hydrochloride

C18H32ClN3O2 — CID 119735026

IUPAC2-[1-(3-aminocyclohexanecarbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone;hydrochloride
SMILESCl.NC1CCCC(C(=O)N2CCC(CC(=O)N3CCCC3)CC2)C1
InChIInChI=1S/C18H31N3O2.ClH/c19-16-5-3-4-15(13-16)18(23)21-10-6-14(7-11-21)12-17(22)20-8-1-2-9-20;/h14-16H,1-13,19H2;1H
InChIKeyPHWNWVVZEHFHOE-UHFFFAOYSA-N
MW357.93 g/mol
LogP2.18
Rot. Bonds3

About 2-[1-(3-aminocyclohexanecarbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone;hydrochloride

2-[1-(3-aminocyclohexanecarbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone;hydrochloride (PubChem CID 119735026) has the molecular formula C18H32ClN3O2 and a molecular weight of 357.93 g/mol. Its IUPAC name is 2-[1-(3-aminocyclohexanecarbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name2-[1-(3-aminocyclohexanecarbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone;hydrochloride
PubChem CID119735026
Molecular FormulaC18H32ClN3O2
Molecular Weight357.93 g/mol
Exact Mass357.22
IUPAC Name2-[1-(3-aminocyclohexanecarbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone;hydrochloride
SMILESCl.NC1CCCC(C(=O)N2CCC(CC(=O)N3CCCC3)CC2)C1
InChIInChI=1S/C18H31N3O2.ClH/c19-16-5-3-4-15(13-16)18(23)21-10-6-14(7-11-21)12-17(22)20-8-1-2-9-20;/h14-16H,1-13,19H2;1H
InChIKeyPHWNWVVZEHFHOE-UHFFFAOYSA-N
XLogP2.18
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.93
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-aminocyclohexyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669540
(3-aminocyclohexyl)-(azepan-1-yl)methanone
CID 62777003
1-(azepan-1-yl)-2-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethanone
CID 46295186
[(1R,3S)-3-aminocyclohexyl]-(4-fluoropiperidin-1-yl)methanone;hydrochloride
CID 154910496
2-[1-(3-aminocyclopentanecarbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone;dihydrochloride
CID 119879435
2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride
CID 119844122
[(1R,3S)-3-aminocyclohexyl]-(4-hydroxypiperidin-1-yl)methanone
CID 59401514
(3-aminocyclohexyl)-(4-methylazepan-1-yl)methanone;hydrochloride
CID 119756366
1-(3-aminocyclohexanecarbonyl)piperidine-4-carboxylic acid
CID 63046092
1-[4-(3-aminocyclohexanecarbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 119399092
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-cyclopentylethanone
CID 39997538
[(1S,3S)-3-aminocyclopentyl]-pyrrolidin-1-ylmethanone
CID 97030843

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-aminocyclohexanecarbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone;hydrochloride?
The IUPAC name of 2-[1-(3-aminocyclohexanecarbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone;hydrochloride (CID 119735026) is 2-[1-(3-aminocyclohexanecarbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone;hydrochloride.
What is the SMILES notation for 2-[1-(3-aminocyclohexanecarbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone;hydrochloride?
The canonical SMILES for 2-[1-(3-aminocyclohexanecarbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone;hydrochloride is Cl.NC1CCCC(C(=O)N2CCC(CC(=O)N3CCCC3)CC2)C1.
What is the InChIKey of 2-[1-(3-aminocyclohexanecarbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone;hydrochloride?
The InChIKey is PHWNWVVZEHFHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2.ClH/c19-16-5-3-4-15(13-16)18(23)21-10-6-14(7-11-21)12-17(22)20-8-1-2-9-20;/h14-16H,1-13,19H2;1H.
What are the key properties of 2-[1-(3-aminocyclohexanecarbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone;hydrochloride?
2-[1-(3-aminocyclohexanecarbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone;hydrochloride has a molecular weight of 357.93 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-aminocyclohexanecarbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone;hydrochloride is sourced from PubChem (CID 119735026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).