N,N-dimethyl-1-[4-methyl-5-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine

C20H29N5 — CID 95882691

IUPACN,N-dimethyl-1-[4-methyl-5-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine
SMILESCN(C)Cc1nnc([C@H]2CCCN(C/C=C/c3ccccc3)C2)n1C
InChIInChI=1S/C20H29N5/c1-23(2)16-19-21-22-20(24(19)3)18-12-8-14-25(15-18)13-7-11-17-9-5-4-6-10-17/h4-7,9-11,18H,8,12-16H2,1-3H3/b11-7+/t18-/m0/s1
InChIKeyKJJJNUYYVFQPJZ-DBEXCURXSA-N
MW339.49 g/mol
LogP2.77
Rot. Bonds6

About N,N-dimethyl-1-[4-methyl-5-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine

N,N-dimethyl-1-[4-methyl-5-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 95882691) has the molecular formula C20H29N5 and a molecular weight of 339.49 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-methyl-5-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-methyl-5-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine
PubChem CID95882691
Molecular FormulaC20H29N5
Molecular Weight339.49 g/mol
Exact Mass339.24
IUPAC NameN,N-dimethyl-1-[4-methyl-5-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine
SMILESCN(C)Cc1nnc([C@H]2CCCN(C/C=C/c3ccccc3)C2)n1C
InChIInChI=1S/C20H29N5/c1-23(2)16-19-21-22-20(24(19)3)18-12-8-14-25(15-18)13-7-11-17-9-5-4-6-10-17/h4-7,9-11,18H,8,12-16H2,1-3H3/b11-7+/t18-/m0/s1
InChIKeyKJJJNUYYVFQPJZ-DBEXCURXSA-N
XLogP2.77
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-methyl-5-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[4-methyl-5-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine (CID 95882691) is N,N-dimethyl-1-[4-methyl-5-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[4-methyl-5-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[4-methyl-5-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine is CN(C)Cc1nnc([C@H]2CCCN(C/C=C/c3ccccc3)C2)n1C.
What is the InChIKey of N,N-dimethyl-1-[4-methyl-5-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is KJJJNUYYVFQPJZ-DBEXCURXSA-N. The full InChI is InChI=1S/C20H29N5/c1-23(2)16-19-21-22-20(24(19)3)18-12-8-14-25(15-18)13-7-11-17-9-5-4-6-10-17/h4-7,9-11,18H,8,12-16H2,1-3H3/b11-7+/t18-/m0/s1.
What are the key properties of N,N-dimethyl-1-[4-methyl-5-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine?
N,N-dimethyl-1-[4-methyl-5-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 339.49 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-methyl-5-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 95882691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).