N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide

C20H22N4O3 — CID 47017921

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(Cn3cncn3)cc2)cc1OC
InChIInChI=1S/C20H22N4O3/c1-26-18-8-5-15(11-19(18)27-2)9-10-22-20(25)17-6-3-16(4-7-17)12-24-14-21-13-23-24/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyXYUVXACQPIMAII-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.32
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 47017921) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
PubChem CID47017921
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(Cn3cncn3)cc2)cc1OC
InChIInChI=1S/C20H22N4O3/c1-26-18-8-5-15(11-19(18)27-2)9-10-22-20(25)17-6-3-16(4-7-17)12-24-14-21-13-23-24/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyXYUVXACQPIMAII-UHFFFAOYSA-N
XLogP2.32
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 3408500
N-[(2,5-dimethoxyphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 33106422
4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119263813
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide
CID 109048227
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
CID 22589914
4-chloro-2-methoxy-N'-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]benzohydrazide
CID 30760557
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylbenzamide
CID 110295138
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55488337
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24615849
5-chloro-2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 18126602
N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide;hydrochloride
CID 110755852
2-chloro-N-[2-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]ethyl]benzamide
CID 55659343

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide (CID 47017921) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide is COc1ccc(CCNC(=O)c2ccc(Cn3cncn3)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The InChIKey is XYUVXACQPIMAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-26-18-8-5-15(11-19(18)27-2)9-10-22-20(25)17-6-3-16(4-7-17)12-24-14-21-13-23-24/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 366.42 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 47017921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).