N-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-N-methyltriazole-4-carboxamide

C16H23N5O2 — CID 56904511

IUPACN-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-N-methyltriazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(C(=O)N(C)CCN(C)C)nn2)cc1
InChIInChI=1S/C16H23N5O2/c1-19(2)9-10-20(3)16(22)15-12-21(18-17-15)11-13-5-7-14(23-4)8-6-13/h5-8,12H,9-11H2,1-4H3
InChIKeyGDCHMYVZSHPHSW-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.97
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-N-methyltriazole-4-carboxamide

N-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-N-methyltriazole-4-carboxamide (PubChem CID 56904511) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-N-methyltriazole-4-carboxamide
PubChem CID56904511
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC NameN-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-N-methyltriazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(C(=O)N(C)CCN(C)C)nn2)cc1
InChIInChI=1S/C16H23N5O2/c1-19(2)9-10-20(3)16(22)15-12-21(18-17-15)11-13-5-7-14(23-4)8-6-13/h5-8,12H,9-11H2,1-4H3
InChIKeyGDCHMYVZSHPHSW-UHFFFAOYSA-N
XLogP0.97
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-N-methyltriazole-4-carboxamide (CID 56904511) is N-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-N-methyltriazole-4-carboxamide is COc1ccc(Cn2cc(C(=O)N(C)CCN(C)C)nn2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-N-methyltriazole-4-carboxamide?
The InChIKey is GDCHMYVZSHPHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-19(2)9-10-20(3)16(22)15-12-21(18-17-15)11-13-5-7-14(23-4)8-6-13/h5-8,12H,9-11H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-N-methyltriazole-4-carboxamide?
N-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-N-methyltriazole-4-carboxamide has a molecular weight of 317.39 g/mol, XLogP of 0.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 56904511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).