N-[(2-chlorophenyl)methyl]-1-[3-(4-methylanilino)-3-oxopropyl]benzotriazole-5-carboxamide

C24H22ClN5O2 — CID 50842425

IUPACN-[(2-chlorophenyl)methyl]-1-[3-(4-methylanilino)-3-oxopropyl]benzotriazole-5-carboxamide
SMILESCc1ccc(NC(=O)CCn2nnc3cc(C(=O)NCc4ccccc4Cl)ccc32)cc1
InChIInChI=1S/C24H22ClN5O2/c1-16-6-9-19(10-7-16)27-23(31)12-13-30-22-11-8-17(14-21(22)28-29-30)24(32)26-15-18-4-2-3-5-20(18)25/h2-11,14H,12-13,15H2,1H3,(H,26,32)(H,27,31)
InChIKeyQCNIAZRSIYSCQH-UHFFFAOYSA-N
MW447.93 g/mol
LogP4.35
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-1-[3-(4-methylanilino)-3-oxopropyl]benzotriazole-5-carboxamide

N-[(2-chlorophenyl)methyl]-1-[3-(4-methylanilino)-3-oxopropyl]benzotriazole-5-carboxamide (PubChem CID 50842425) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-[3-(4-methylanilino)-3-oxopropyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-[3-(4-methylanilino)-3-oxopropyl]benzotriazole-5-carboxamide
PubChem CID50842425
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC NameN-[(2-chlorophenyl)methyl]-1-[3-(4-methylanilino)-3-oxopropyl]benzotriazole-5-carboxamide
SMILESCc1ccc(NC(=O)CCn2nnc3cc(C(=O)NCc4ccccc4Cl)ccc32)cc1
InChIInChI=1S/C24H22ClN5O2/c1-16-6-9-19(10-7-16)27-23(31)12-13-30-22-11-8-17(14-21(22)28-29-30)24(32)26-15-18-4-2-3-5-20(18)25/h2-11,14H,12-13,15H2,1H3,(H,26,32)(H,27,31)
InChIKeyQCNIAZRSIYSCQH-UHFFFAOYSA-N
XLogP4.35
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-N-phenylbenzotriazole-5-carboxamide
CID 50842281
N-[(2-chlorophenyl)methyl]-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064385
1-[(2-methylphenyl)methyl]-N-(4-propan-2-ylphenyl)benzotriazole-5-carboxamide
CID 53111293
1-ethyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzotriazole-5-carboxamide
CID 18119095
1-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53085070
N-(3-chlorophenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051706
1-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111176
N-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111468
N-(4-acetylphenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064379
N-(2-ethylphenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051719
1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121084
3-(butanoylamino)-N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide
CID 4576996

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-[3-(4-methylanilino)-3-oxopropyl]benzotriazole-5-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-[3-(4-methylanilino)-3-oxopropyl]benzotriazole-5-carboxamide (CID 50842425) is N-[(2-chlorophenyl)methyl]-1-[3-(4-methylanilino)-3-oxopropyl]benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-[3-(4-methylanilino)-3-oxopropyl]benzotriazole-5-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-[3-(4-methylanilino)-3-oxopropyl]benzotriazole-5-carboxamide is Cc1ccc(NC(=O)CCn2nnc3cc(C(=O)NCc4ccccc4Cl)ccc32)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-[3-(4-methylanilino)-3-oxopropyl]benzotriazole-5-carboxamide?
The InChIKey is QCNIAZRSIYSCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-16-6-9-19(10-7-16)27-23(31)12-13-30-22-11-8-17(14-21(22)28-29-30)24(32)26-15-18-4-2-3-5-20(18)25/h2-11,14H,12-13,15H2,1H3,(H,26,32)(H,27,31).
What are the key properties of N-[(2-chlorophenyl)methyl]-1-[3-(4-methylanilino)-3-oxopropyl]benzotriazole-5-carboxamide?
N-[(2-chlorophenyl)methyl]-1-[3-(4-methylanilino)-3-oxopropyl]benzotriazole-5-carboxamide has a molecular weight of 447.93 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-[3-(4-methylanilino)-3-oxopropyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 50842425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).