1-methyl-N-(2-phenylethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-amine

C23H29N5 — CID 46998495

IUPAC1-methyl-N-(2-phenylethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-amine
SMILESCN1CCC(N(CCc2ccccc2)Cc2ccc(-n3cncn3)cc2)CC1
InChIInChI=1S/C23H29N5/c1-26-14-12-22(13-15-26)27(16-11-20-5-3-2-4-6-20)17-21-7-9-23(10-8-21)28-19-24-18-25-28/h2-10,18-19,22H,11-17H2,1H3
InChIKeyBQWIXRLNMWPDST-UHFFFAOYSA-N
MW375.52 g/mol
LogP3.41
Rot. Bonds7

About 1-methyl-N-(2-phenylethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-amine

1-methyl-N-(2-phenylethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-amine (PubChem CID 46998495) has the molecular formula C23H29N5 and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-methyl-N-(2-phenylethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-methyl-N-(2-phenylethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-amine
PubChem CID46998495
Molecular FormulaC23H29N5
Molecular Weight375.52 g/mol
Exact Mass375.24
IUPAC Name1-methyl-N-(2-phenylethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-amine
SMILESCN1CCC(N(CCc2ccccc2)Cc2ccc(-n3cncn3)cc2)CC1
InChIInChI=1S/C23H29N5/c1-26-14-12-22(13-15-26)27(16-11-20-5-3-2-4-6-20)17-21-7-9-23(10-8-21)28-19-24-18-25-28/h2-10,18-19,22H,11-17H2,1H3
InChIKeyBQWIXRLNMWPDST-UHFFFAOYSA-N
XLogP3.41
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(2-phenylethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-amine?
The IUPAC name of 1-methyl-N-(2-phenylethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-amine (CID 46998495) is 1-methyl-N-(2-phenylethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-methyl-N-(2-phenylethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-amine?
The canonical SMILES for 1-methyl-N-(2-phenylethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-amine is CN1CCC(N(CCc2ccccc2)Cc2ccc(-n3cncn3)cc2)CC1.
What is the InChIKey of 1-methyl-N-(2-phenylethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-amine?
The InChIKey is BQWIXRLNMWPDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5/c1-26-14-12-22(13-15-26)27(16-11-20-5-3-2-4-6-20)17-21-7-9-23(10-8-21)28-19-24-18-25-28/h2-10,18-19,22H,11-17H2,1H3.
What are the key properties of 1-methyl-N-(2-phenylethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-amine?
1-methyl-N-(2-phenylethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-amine has a molecular weight of 375.52 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(2-phenylethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-amine is sourced from PubChem (CID 46998495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).