[2-(aminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride

C18H26ClN5O2 — CID 119632254

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride
SMILESCc1c(C(=O)N2CCCC2CN)nnn1-c1ccc(OC(C)C)cc1.Cl
InChIInChI=1S/C18H25N5O2.ClH/c1-12(2)25-16-8-6-14(7-9-16)23-13(3)17(20-21-23)18(24)22-10-4-5-15(22)11-19;/h6-9,12,15H,4-5,10-11,19H2,1-3H3;1H
InChIKeyJMQSFXHNPQCFLL-UHFFFAOYSA-N
MW379.89 g/mol
LogP2.35
Rot. Bonds5

About [2-(aminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride

[2-(aminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride (PubChem CID 119632254) has the molecular formula C18H26ClN5O2 and a molecular weight of 379.89 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride
PubChem CID119632254
Molecular FormulaC18H26ClN5O2
Molecular Weight379.89 g/mol
Exact Mass379.18
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride
SMILESCc1c(C(=O)N2CCCC2CN)nnn1-c1ccc(OC(C)C)cc1.Cl
InChIInChI=1S/C18H25N5O2.ClH/c1-12(2)25-16-8-6-14(7-9-16)23-13(3)17(20-21-23)18(24)22-10-4-5-15(22)11-19;/h6-9,12,15H,4-5,10-11,19H2,1-3H3;1H
InChIKeyJMQSFXHNPQCFLL-UHFFFAOYSA-N
XLogP2.35
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649270
[4-(methylamino)piperidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride
CID 119561301
[3-(methylamino)piperidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
CID 119489808
[4-(cyclopropylmethylamino)piperidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
CID 119622999
(4-aminopiperidin-1-yl)-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride
CID 119376951
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
CID 124589610
4-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-3-methyl-1,4-diazepan-2-one
CID 126804137
[2-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolin-5-yl-5-methyltriazol-4-yl)methanone;dihydrochloride
CID 119633171
5-methyl-N-(piperidin-3-ylmethyl)-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
CID 119461578
N-[2-(aminomethyl)cyclopentyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 119605319
2-[cyclopropyl-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]amino]propanoic acid
CID 119203581
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone;hydrochloride
CID 119633659

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride (CID 119632254) is [2-(aminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride is Cc1c(C(=O)N2CCCC2CN)nnn1-c1ccc(OC(C)C)cc1.Cl.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride?
The InChIKey is JMQSFXHNPQCFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2.ClH/c1-12(2)25-16-8-6-14(7-9-16)23-13(3)17(20-21-23)18(24)22-10-4-5-15(22)11-19;/h6-9,12,15H,4-5,10-11,19H2,1-3H3;1H.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride?
[2-(aminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride has a molecular weight of 379.89 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119632254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).