[4-[2-(4-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone

C24H29N5O2 — CID 23285036

IUPAC[4-[2-(4-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCOc1ccc(CCN(C)C2CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)cc1
InChIInChI=1S/C24H29N5O2/c1-27(14-11-19-3-9-23(31-2)10-4-19)21-12-15-28(16-13-21)24(30)20-5-7-22(8-6-20)29-18-25-17-26-29/h3-10,17-18,21H,11-16H2,1-2H3
InChIKeyXMPKUANBKQFYFZ-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.06
Rot. Bonds7

About [4-[2-(4-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone

[4-[2-(4-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 23285036) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is [4-[2-(4-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[2-(4-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID23285036
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name[4-[2-(4-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCOc1ccc(CCN(C)C2CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)cc1
InChIInChI=1S/C24H29N5O2/c1-27(14-11-19-3-9-23(31-2)10-4-19)21-12-15-28(16-13-21)24(30)20-5-7-22(8-6-20)29-18-25-17-26-29/h3-10,17-18,21H,11-16H2,1-2H3
InChIKeyXMPKUANBKQFYFZ-UHFFFAOYSA-N
XLogP3.06
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[2-(4-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

[4-[methyl(2-pyridin-3-ylethyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 23285087
[4-[methyl(2-pyridin-3-ylethyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride
CID 23285086
[4-[2-aminoethyl(methyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride
CID 23285102
[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 33304479
[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-[4-(3-methylpyrazol-1-yl)phenyl]methanone
CID 23285129
(4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 27162681
1-benzoyl-N-[2-(4-methoxyphenyl)ethyl]-N-methylpiperidine-4-carboxamide
CID 110307099
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 18126088
(4-methoxyphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121145829
4-[[cyclopropyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]benzoic acid
CID 122034028
1-tert-butyl-N-[2-(4-methoxyphenyl)ethyl]-N-methylpiperidin-4-amine
CID 118531494
[4-(4-hydroxyphenyl)phenyl]-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone
CID 23284910

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [4-[2-(4-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone (CID 23285036) is [4-[2-(4-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [4-[2-(4-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [4-[2-(4-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone is COc1ccc(CCN(C)C2CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)cc1.
What is the InChIKey of [4-[2-(4-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is XMPKUANBKQFYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-27(14-11-19-3-9-23(31-2)10-4-19)21-12-15-28(16-13-21)24(30)20-5-7-22(8-6-20)29-18-25-17-26-29/h3-10,17-18,21H,11-16H2,1-2H3.
What are the key properties of [4-[2-(4-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
[4-[2-(4-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 419.53 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 23285036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).