[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride

C18H26ClN5O2 — CID 119662115

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride
SMILESCc1ccc(-n2cc(C(=O)N3CCC(OCCCN)CC3)nn2)cc1.Cl
InChIInChI=1S/C18H25N5O2.ClH/c1-14-3-5-15(6-4-14)23-13-17(20-21-23)18(24)22-10-7-16(8-11-22)25-12-2-9-19;/h3-6,13,16H,2,7-12,19H2,1H3;1H
InChIKeyFTKNOMWPEMQDBW-UHFFFAOYSA-N
MW379.89 g/mol
LogP1.97
Rot. Bonds6

About [4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride

[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride (PubChem CID 119662115) has the molecular formula C18H26ClN5O2 and a molecular weight of 379.89 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride
PubChem CID119662115
Molecular FormulaC18H26ClN5O2
Molecular Weight379.89 g/mol
Exact Mass379.18
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride
SMILESCc1ccc(-n2cc(C(=O)N3CCC(OCCCN)CC3)nn2)cc1.Cl
InChIInChI=1S/C18H25N5O2.ClH/c1-14-3-5-15(6-4-14)23-13-17(20-21-23)18(24)22-10-7-16(8-11-22)25-12-2-9-19;/h3-6,13,16H,2,7-12,19H2,1H3;1H
InChIKeyFTKNOMWPEMQDBW-UHFFFAOYSA-N
XLogP1.97
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(3-aminopropoxy)piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 119662578
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 120815859
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one;hydrochloride
CID 119662200
[4-(3-aminopropoxy)piperidin-1-yl]-(4-pyrazol-1-ylphenyl)methanone;hydrochloride
CID 119662498
[4-(3-aminopropoxy)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
CID 119663041
[4-(3-aminopropoxy)piperidin-1-yl]-(4-hydroxy-1-phenylpyrazol-3-yl)methanone;hydrochloride
CID 119661589
[4-(3-aminopropoxy)piperidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119664151
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone
CID 124695690
[(2R)-2-(aminomethyl)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone
CID 124698560
N-(3-aminopropyl)-1-(4-methylphenyl)triazole-4-carboxamide;hydrochloride
CID 119405590
[4-(3-aminopropoxy)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 79734997
[(3S)-3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone
CID 124574837

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride (CID 119662115) is [4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride is Cc1ccc(-n2cc(C(=O)N3CCC(OCCCN)CC3)nn2)cc1.Cl.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The InChIKey is FTKNOMWPEMQDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2.ClH/c1-14-3-5-15(6-4-14)23-13-17(20-21-23)18(24)22-10-7-16(8-11-22)25-12-2-9-19;/h3-6,13,16H,2,7-12,19H2,1H3;1H.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride?
[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride has a molecular weight of 379.89 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119662115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).