[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-propyltriazol-4-yl]methanone;hydrochloride

C19H27Cl2N5O — CID 119594219

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-propyltriazol-4-yl]methanone;hydrochloride
SMILESCCCc1c(C(=O)N2CCCC(C(C)N)C2)nnn1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C19H26ClN5O.ClH/c1-3-6-17-18(19(26)24-10-5-7-14(12-24)13(2)21)22-23-25(17)16-9-4-8-15(20)11-16;/h4,8-9,11,13-14H,3,5-7,10,12,21H2,1-2H3;1H
InChIKeyLLSLRVQNIFCYFB-UHFFFAOYSA-N
MW412.37 g/mol
LogP3.49
Rot. Bonds5

About [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-propyltriazol-4-yl]methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-propyltriazol-4-yl]methanone;hydrochloride (PubChem CID 119594219) has the molecular formula C19H27Cl2N5O and a molecular weight of 412.37 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-propyltriazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-propyltriazol-4-yl]methanone;hydrochloride
PubChem CID119594219
Molecular FormulaC19H27Cl2N5O
Molecular Weight412.37 g/mol
Exact Mass411.16
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-propyltriazol-4-yl]methanone;hydrochloride
SMILESCCCc1c(C(=O)N2CCCC(C(C)N)C2)nnn1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C19H26ClN5O.ClH/c1-3-6-17-18(19(26)24-10-5-7-14(12-24)13(2)21)22-23-25(17)16-9-4-8-15(20)11-16;/h4,8-9,11,13-14H,3,5-7,10,12,21H2,1-2H3;1H
InChIKeyLLSLRVQNIFCYFB-UHFFFAOYSA-N
XLogP3.49
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489805
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119577915
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119539873
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645711
1-[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119754
(3S)-1-[1-(3-chlorophenyl)-5-ethyltriazole-4-carbonyl]pyrrolidine-3-carboxamide
CID 95179936
[1-(3-chlorophenyl)-5-ethyltriazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395236
N-(3-amino-4-methylpentyl)-1-(3-chlorophenyl)-N-methyl-5-propyltriazole-4-carboxamide;hydrochloride
CID 119658792
N-(4-aminocyclohexyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide;hydrochloride
CID 119476108
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone
CID 124691205
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone
CID 119593059
1-(3-chlorophenyl)-N-piperidin-3-yl-5-propyltriazole-4-carboxamide
CID 119426032

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-propyltriazol-4-yl]methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-propyltriazol-4-yl]methanone;hydrochloride (CID 119594219) is [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-propyltriazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-propyltriazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-propyltriazol-4-yl]methanone;hydrochloride is CCCc1c(C(=O)N2CCCC(C(C)N)C2)nnn1-c1cccc(Cl)c1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-propyltriazol-4-yl]methanone;hydrochloride?
The InChIKey is LLSLRVQNIFCYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O.ClH/c1-3-6-17-18(19(26)24-10-5-7-14(12-24)13(2)21)22-23-25(17)16-9-4-8-15(20)11-16;/h4,8-9,11,13-14H,3,5-7,10,12,21H2,1-2H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-propyltriazol-4-yl]methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-propyltriazol-4-yl]methanone;hydrochloride has a molecular weight of 412.37 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-propyltriazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119594219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).