[5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

C20H30ClN5O2 — CID 119542458

IUPAC[5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCCc1c(C(=O)N2CCC(CNC)C2)nnn1-c1ccc(OC(C)C)cc1.Cl
InChIInChI=1S/C20H29N5O2.ClH/c1-5-18-19(20(26)24-11-10-15(13-24)12-21-4)22-23-25(18)16-6-8-17(9-7-16)27-14(2)3;/h6-9,14-15,21H,5,10-13H2,1-4H3;1H
InChIKeyDZAPINXXVOHVAN-UHFFFAOYSA-N
MW407.95 g/mol
LogP2.72
Rot. Bonds7

About [5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

[5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119542458) has the molecular formula C20H30ClN5O2 and a molecular weight of 407.95 g/mol. Its IUPAC name is [5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119542458
Molecular FormulaC20H30ClN5O2
Molecular Weight407.95 g/mol
Exact Mass407.21
IUPAC Name[5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCCc1c(C(=O)N2CCC(CNC)C2)nnn1-c1ccc(OC(C)C)cc1.Cl
InChIInChI=1S/C20H29N5O2.ClH/c1-5-18-19(20(26)24-11-10-15(13-24)12-21-4)22-23-25(18)16-6-8-17(9-7-16)27-14(2)3;/h6-9,14-15,21H,5,10-13H2,1-4H3;1H
InChIKeyDZAPINXXVOHVAN-UHFFFAOYSA-N
XLogP2.72
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-aminopiperidin-1-yl)-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride
CID 119376951
[4-(methylamino)piperidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride
CID 119561301
[4-(cyclopropylmethylamino)piperidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
CID 119622999
[3-(methylamino)piperidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
CID 119489808
[1-(3-chlorophenyl)-5-ethyltriazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395236
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119539873
5-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
CID 120947162
5-ethyl-N-piperidin-4-yl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 119390482
2-[[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-methylamino]acetic acid
CID 119346326
4-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-3-methyl-1,4-diazepan-2-one
CID 126804137
N-[2-(aminomethyl)cyclopentyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 119605319
5-ethyl-N-(3-methylpiperidin-4-yl)-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 120554105

Frequently Asked Questions

What is the IUPAC name of [5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of [5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (CID 119542458) is [5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is CCc1c(C(=O)N2CCC(CNC)C2)nnn1-c1ccc(OC(C)C)cc1.Cl.
What is the InChIKey of [5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is DZAPINXXVOHVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2.ClH/c1-5-18-19(20(26)24-11-10-15(13-24)12-21-4)22-23-25(18)16-6-8-17(9-7-16)27-14(2)3;/h6-9,14-15,21H,5,10-13H2,1-4H3;1H.
What are the key properties of [5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
[5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 407.95 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119542458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).