5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline

C25H29N5O — CID 164856997

IUPAC5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline
SMILESCN(C)c1cc(C#CCNc2ccccc2)ccc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C25H29N5O/c1-29(2)25-17-20(9-8-15-26-21-10-4-3-5-11-21)13-14-23(25)24-19-30(28-27-24)18-22-12-6-7-16-31-22/h3-5,10-11,13-14,17,19,22,26H,6-7,12,15-16,18H2,1-2H3/t22-/m1/s1
InChIKeyDERCMIUWXBEYGP-JOCHJYFZSA-N
MW415.54 g/mol
LogP4.04
Rot. Bonds6

About 5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline

5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline (PubChem CID 164856997) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline.

Molecular Properties

Compound Name5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline
PubChem CID164856997
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline
SMILESCN(C)c1cc(C#CCNc2ccccc2)ccc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C25H29N5O/c1-29(2)25-17-20(9-8-15-26-21-10-4-3-5-11-21)13-14-23(25)24-19-30(28-27-24)18-22-12-6-7-16-31-22/h3-5,10-11,13-14,17,19,22,26H,6-7,12,15-16,18H2,1-2H3/t22-/m1/s1
InChIKeyDERCMIUWXBEYGP-JOCHJYFZSA-N
XLogP4.04
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline with MolForge

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Related Compounds

N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine
CID 164857089
tert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate
CID 164857042
3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate
CID 164858406
2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine
CID 164856878
4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
CID 164857944
2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile
CID 164856999
5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane
CID 164857153
N,2-dimethyl-1-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenoxy]propan-2-amine
CID 164857817
4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole
CID 164857290
4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole
CID 164857452
4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole
CID 62395835
4-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-1-(oxan-2-ylmethyl)triazole
CID 164858111

Frequently Asked Questions

What is the IUPAC name of 5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline?
The IUPAC name of 5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline (CID 164856997) is 5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline.
What is the SMILES notation for 5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline?
The canonical SMILES for 5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline is CN(C)c1cc(C#CCNc2ccccc2)ccc1-c1cn(C[C@H]2CCCCO2)nn1.
What is the InChIKey of 5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline?
The InChIKey is DERCMIUWXBEYGP-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29N5O/c1-29(2)25-17-20(9-8-15-26-21-10-4-3-5-11-21)13-14-23(25)24-19-30(28-27-24)18-22-12-6-7-16-31-22/h3-5,10-11,13-14,17,19,22,26H,6-7,12,15-16,18H2,1-2H3/t22-/m1/s1.
What are the key properties of 5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline?
5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline has a molecular weight of 415.54 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline is sourced from PubChem (CID 164856997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).