N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide

C19H22N4O3 — CID 26775714

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc21
InChIInChI=1S/C19H22N4O3/c1-4-23-16-7-6-14(12-15(16)21-22-23)19(24)20-10-9-13-5-8-17(25-2)18(11-13)26-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,24)
InChIKeyNBVSCBWRZGHORL-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.44
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide (PubChem CID 26775714) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
PubChem CID26775714
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc21
InChIInChI=1S/C19H22N4O3/c1-4-23-16-7-6-14(12-15(16)21-22-23)19(24)20-10-9-13-5-8-17(25-2)18(11-13)26-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,24)
InChIKeyNBVSCBWRZGHORL-UHFFFAOYSA-N
XLogP2.44
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 18106233
1-ethyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzotriazole-5-carboxamide
CID 41413004
1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53085114
1-ethyl-N-hexylbenzotriazole-5-carboxamide
CID 51339254
1-ethyl-N-(2-methoxy-5-methylphenyl)benzotriazole-5-carboxamide
CID 26709742
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806112
1-ethyl-N-(6-hydroxyhexyl)benzotriazole-5-carboxamide
CID 103918979
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
CID 22589914
N-(5-acetamido-2-methoxyphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 42091729
N-[[4-(ethoxymethyl)phenyl]methyl]-1-ethylbenzotriazole-5-carboxamide
CID 30873001
N-[3-(3,4-dimethoxyphenyl)propyl]-3,4-dimethoxybenzamide
CID 14118389
1-ethyl-N-[3-(2-methylpropoxy)propyl]benzotriazole-5-carboxamide
CID 51297094

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide (CID 26775714) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc21.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide?
The InChIKey is NBVSCBWRZGHORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-4-23-16-7-6-14(12-15(16)21-22-23)19(24)20-10-9-13-5-8-17(25-2)18(11-13)26-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 2.44, 7 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]-1-ethylbenzotriazole-5-carboxamide is sourced from PubChem (CID 26775714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).