1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide

C19H22N6O2 — CID 53121084

IUPAC1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)nnn2CCNC(=O)Nc1ccccc1
InChIInChI=1S/C19H22N6O2/c1-13(2)21-18(26)14-8-9-17-16(12-14)23-24-25(17)11-10-20-19(27)22-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,21,26)(H2,20,22,27)
InChIKeyUKPLCJPTGQCZNQ-UHFFFAOYSA-N
MW366.43 g/mol
LogP2.39
Rot. Bonds6

About 1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide

1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide (PubChem CID 53121084) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
PubChem CID53121084
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)nnn2CCNC(=O)Nc1ccccc1
InChIInChI=1S/C19H22N6O2/c1-13(2)21-18(26)14-8-9-17-16(12-14)23-24-25(17)11-10-20-19(27)22-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,21,26)(H2,20,22,27)
InChIKeyUKPLCJPTGQCZNQ-UHFFFAOYSA-N
XLogP2.39
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121111
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
N,N-diethyl-1-[2-(phenylcarbamoylamino)ethyl]benzotriazole-5-carboxamide
CID 53121059
1-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121118
N-cyclopentyl-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzotriazole-5-carboxamide
CID 53121165
N-cyclopentyl-1-[2-[(3,5-dimethylphenyl)carbamoylamino]ethyl]benzotriazole-5-carboxamide
CID 53121155
1-ethyl-N-[3-(propan-2-ylcarbamoylamino)phenyl]benzotriazole-5-carboxamide
CID 31886468
1-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide
CID 20974974
1-(4-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110985
1-(3-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110994
1-(4-bromo-3-methylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethyl]urea
CID 53120969

Frequently Asked Questions

What is the IUPAC name of 1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide?
The IUPAC name of 1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide (CID 53121084) is 1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide.
What is the SMILES notation for 1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide?
The canonical SMILES for 1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide is CC(C)NC(=O)c1ccc2c(c1)nnn2CCNC(=O)Nc1ccccc1.
What is the InChIKey of 1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide?
The InChIKey is UKPLCJPTGQCZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-13(2)21-18(26)14-8-9-17-16(12-14)23-24-25(17)11-10-20-19(27)22-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,21,26)(H2,20,22,27).
What are the key properties of 1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide?
1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide has a molecular weight of 366.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide is sourced from PubChem (CID 53121084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).