N-[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide

C20H22ClN5O2 — CID 53093322

IUPACN-[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide
SMILESCCCn1nnc2cc(C(=O)NC(C)C(=O)Nc3ccc(Cl)cc3C)ccc21
InChIInChI=1S/C20H22ClN5O2/c1-4-9-26-18-8-5-14(11-17(18)24-25-26)20(28)22-13(3)19(27)23-16-7-6-15(21)10-12(16)2/h5-8,10-11,13H,4,9H2,1-3H3,(H,22,28)(H,23,27)
InChIKeyGJXPFCMQWLUOQR-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.56
Rot. Bonds6

About N-[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide

N-[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide (PubChem CID 53093322) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is N-[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide
PubChem CID53093322
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC NameN-[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide
SMILESCCCn1nnc2cc(C(=O)NC(C)C(=O)Nc3ccc(Cl)cc3C)ccc21
InChIInChI=1S/C20H22ClN5O2/c1-4-9-26-18-8-5-14(11-17(18)24-25-26)20(28)22-13(3)19(27)23-16-7-6-15(21)10-12(16)2/h5-8,10-11,13H,4,9H2,1-3H3,(H,22,28)(H,23,27)
InChIKeyGJXPFCMQWLUOQR-UHFFFAOYSA-N
XLogP3.56
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide
CID 95075615
N-[(2S)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide
CID 95075614
N-(3-chlorophenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051706
N-(4-chloro-2-methylphenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
CID 53051587
N-(2-ethylphenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051719
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805763
N-(2-fluorophenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051721
N-(5-chloro-2-methylphenyl)-1-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111242
4-chloro-N-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]benzamide
CID 46744939
(2R)-2-[(1-ethylbenzotriazole-5-carbonyl)amino]pentanoic acid
CID 107563435
N-(2-chloro-4,6-dimethoxyphenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051782
N-(5-chloro-2-methoxyphenyl)-1-[2-(dimethylamino)ethyl]benzotriazole-5-carboxamide
CID 53180097

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide?
The IUPAC name of N-[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide (CID 53093322) is N-[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide?
The canonical SMILES for N-[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide is CCCn1nnc2cc(C(=O)NC(C)C(=O)Nc3ccc(Cl)cc3C)ccc21.
What is the InChIKey of N-[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide?
The InChIKey is GJXPFCMQWLUOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-4-9-26-18-8-5-14(11-17(18)24-25-26)20(28)22-13(3)19(27)23-16-7-6-15(21)10-12(16)2/h5-8,10-11,13H,4,9H2,1-3H3,(H,22,28)(H,23,27).
What are the key properties of N-[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide?
N-[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide is sourced from PubChem (CID 53093322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).