N-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-1-propylbenzotriazole-5-carboxamide

C20H22ClN5O2 — CID 53093300

IUPACN-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-1-propylbenzotriazole-5-carboxamide
SMILESCCCn1nnc2cc(C(=O)NCCC(=O)Nc3cc(Cl)ccc3C)ccc21
InChIInChI=1S/C20H22ClN5O2/c1-3-10-26-18-7-5-14(11-17(18)24-25-26)20(28)22-9-8-19(27)23-16-12-15(21)6-4-13(16)2/h4-7,11-12H,3,8-10H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyVDEFEKYPYVUFBO-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.56
Rot. Bonds7

About N-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-1-propylbenzotriazole-5-carboxamide

N-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-1-propylbenzotriazole-5-carboxamide (PubChem CID 53093300) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is N-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-1-propylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-1-propylbenzotriazole-5-carboxamide
PubChem CID53093300
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC NameN-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-1-propylbenzotriazole-5-carboxamide
SMILESCCCn1nnc2cc(C(=O)NCCC(=O)Nc3cc(Cl)ccc3C)ccc21
InChIInChI=1S/C20H22ClN5O2/c1-3-10-26-18-7-5-14(11-17(18)24-25-26)20(28)22-9-8-19(27)23-16-12-15(21)6-4-13(16)2/h4-7,11-12H,3,8-10H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyVDEFEKYPYVUFBO-UHFFFAOYSA-N
XLogP3.56
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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

Analyze N-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-1-propylbenzotriazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-1-propylbenzotriazole-5-carboxamide?
The IUPAC name of N-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-1-propylbenzotriazole-5-carboxamide (CID 53093300) is N-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-1-propylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-1-propylbenzotriazole-5-carboxamide?
The canonical SMILES for N-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-1-propylbenzotriazole-5-carboxamide is CCCn1nnc2cc(C(=O)NCCC(=O)Nc3cc(Cl)ccc3C)ccc21.
What is the InChIKey of N-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-1-propylbenzotriazole-5-carboxamide?
The InChIKey is VDEFEKYPYVUFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-3-10-26-18-7-5-14(11-17(18)24-25-26)20(28)22-9-8-19(27)23-16-12-15(21)6-4-13(16)2/h4-7,11-12H,3,8-10H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of N-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-1-propylbenzotriazole-5-carboxamide?
N-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-1-propylbenzotriazole-5-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-1-propylbenzotriazole-5-carboxamide is sourced from PubChem (CID 53093300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).