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

C20H29Cl2N5O — CID 119645711

IUPAC[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCCCc1c(C(=O)N2CCC(CNCC)CC2)nnn1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C20H28ClN5O.ClH/c1-3-6-18-19(23-24-26(18)17-8-5-7-16(21)13-17)20(27)25-11-9-15(10-12-25)14-22-4-2;/h5,7-8,13,15,22H,3-4,6,9-12,14H2,1-2H3;1H
InChIKeyXIYKMKJZQAXBON-UHFFFAOYSA-N
MW426.39 g/mol
LogP3.76
Rot. Bonds7

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

[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119645711) has the molecular formula C20H29Cl2N5O and a molecular weight of 426.39 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119645711
Molecular FormulaC20H29Cl2N5O
Molecular Weight426.39 g/mol
Exact Mass425.17
IUPAC Name[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCCCc1c(C(=O)N2CCC(CNCC)CC2)nnn1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C20H28ClN5O.ClH/c1-3-6-18-19(23-24-26(18)17-8-5-7-16(21)13-17)20(27)25-11-9-15(10-12-25)14-22-4-2;/h5,7-8,13,15,22H,3-4,6,9-12,14H2,1-2H3;1H
InChIKeyXIYKMKJZQAXBON-UHFFFAOYSA-N
XLogP3.76
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119539873
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489805
[1-(3-chlorophenyl)-5-ethyltriazol-4-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119622015
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119577915
[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-propyltriazol-4-yl]methanone;hydrochloride
CID 119594219
1-[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119754
N-(4-aminocyclohexyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide;hydrochloride
CID 119476108
(3S)-1-[1-(3-chlorophenyl)-5-ethyltriazole-4-carbonyl]pyrrolidine-3-carboxamide
CID 95179936
(3-chlorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551547
[1-(3-chlorophenyl)-5-ethyltriazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395236
1-(3-chlorophenyl)-N-piperidin-3-yl-5-propyltriazole-4-carboxamide
CID 119426032
2-[[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-methylamino]acetic acid
CID 119346735

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119645711) is [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CCCc1c(C(=O)N2CCC(CNCC)CC2)nnn1-c1cccc(Cl)c1.Cl.
What is the InChIKey of [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is XIYKMKJZQAXBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O.ClH/c1-3-6-18-19(23-24-26(18)17-8-5-7-16(21)13-17)20(27)25-11-9-15(10-12-25)14-22-4-2;/h5,7-8,13,15,22H,3-4,6,9-12,14H2,1-2H3;1H.
What are the key properties of [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 426.39 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119645711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).