1-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide

C21H26N6O4 — CID 53121118

IUPAC1-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
SMILESCOc1ccc(NC(=O)NCCn2nnc3cc(C(=O)NC(C)C)ccc32)c(OC)c1
InChIInChI=1S/C21H26N6O4/c1-13(2)23-20(28)14-5-8-18-17(11-14)25-26-27(18)10-9-22-21(29)24-16-7-6-15(30-3)12-19(16)31-4/h5-8,11-13H,9-10H2,1-4H3,(H,23,28)(H2,22,24,29)
InChIKeyZUOBSXMCAVQXAM-UHFFFAOYSA-N
MW426.48 g/mol
LogP2.41
Rot. Bonds8

About 1-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide

1-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide (PubChem CID 53121118) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
PubChem CID53121118
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Name1-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
SMILESCOc1ccc(NC(=O)NCCn2nnc3cc(C(=O)NC(C)C)ccc32)c(OC)c1
InChIInChI=1S/C21H26N6O4/c1-13(2)23-20(28)14-5-8-18-17(11-14)25-26-27(18)10-9-22-21(29)24-16-7-6-15(30-3)12-19(16)31-4/h5-8,11-13H,9-10H2,1-4H3,(H,23,28)(H2,22,24,29)
InChIKeyZUOBSXMCAVQXAM-UHFFFAOYSA-N
XLogP2.41
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121084
1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121111
N-cyclopentyl-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzotriazole-5-carboxamide
CID 53121165
methyl 3-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
CID 53121135
ethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
CID 53121107
1-N-(2,4-dimethoxyphenyl)-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 109043198
1-(2,4-dimethoxyphenyl)-3-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]urea
CID 122280840
N-cyclopentyl-1-[2-[(3,5-dimethylphenyl)carbamoylamino]ethyl]benzotriazole-5-carboxamide
CID 53121155
1-(2,4-dimethoxyphenyl)-3-(3-oxobutyl)urea
CID 108895113
N-(2-chloro-4,6-dimethoxyphenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051782
1-[2-[(3-methoxyphenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide
CID 53121044
4-N-butan-2-yl-1-N-(2,4-dimethoxyphenyl)benzene-1,4-dicarboxamide
CID 109044149

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide?
The IUPAC name of 1-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide (CID 53121118) is 1-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide.
What is the SMILES notation for 1-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide?
The canonical SMILES for 1-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide is COc1ccc(NC(=O)NCCn2nnc3cc(C(=O)NC(C)C)ccc32)c(OC)c1.
What is the InChIKey of 1-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide?
The InChIKey is ZUOBSXMCAVQXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-13(2)23-20(28)14-5-8-18-17(11-14)25-26-27(18)10-9-22-21(29)24-16-7-6-15(30-3)12-19(16)31-4/h5-8,11-13H,9-10H2,1-4H3,(H,23,28)(H2,22,24,29).
What are the key properties of 1-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide?
1-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide is sourced from PubChem (CID 53121118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).