4-[5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-N,2,2-trimethylbutanamide

C22H30ClN5O2 — CID 121345496

IUPAC4-[5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-N,2,2-trimethylbutanamide
SMILESCNC(=O)C(C)(C)CCc1nnc(CCC(=O)Nc2cccc(Cl)c2C)n1C1CC1
InChIInChI=1S/C22H30ClN5O2/c1-14-16(23)6-5-7-17(14)25-20(29)11-10-18-26-27-19(28(18)15-8-9-15)12-13-22(2,3)21(30)24-4/h5-7,15H,8-13H2,1-4H3,(H,24,30)(H,25,29)
InChIKeyLVMCIEYUWKJNHD-UHFFFAOYSA-N
MW431.97 g/mol
LogP3.85
Rot. Bonds9

About 4-[5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-N,2,2-trimethylbutanamide

4-[5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-N,2,2-trimethylbutanamide (PubChem CID 121345496) has the molecular formula C22H30ClN5O2 and a molecular weight of 431.97 g/mol. Its IUPAC name is 4-[5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-N,2,2-trimethylbutanamide.

Molecular Properties

Compound Name4-[5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-N,2,2-trimethylbutanamide
PubChem CID121345496
Molecular FormulaC22H30ClN5O2
Molecular Weight431.97 g/mol
Exact Mass431.21
IUPAC Name4-[5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-N,2,2-trimethylbutanamide
SMILESCNC(=O)C(C)(C)CCc1nnc(CCC(=O)Nc2cccc(Cl)c2C)n1C1CC1
InChIInChI=1S/C22H30ClN5O2/c1-14-16(23)6-5-7-17(14)25-20(29)11-10-18-26-27-19(28(18)15-8-9-15)12-13-22(2,3)21(30)24-4/h5-7,15H,8-13H2,1-4H3,(H,24,30)(H,25,29)
InChIKeyLVMCIEYUWKJNHD-UHFFFAOYSA-N
XLogP3.85
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-N,2,2-trimethylbutanamide with MolForge

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Related Compounds

3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(3,4-dichloro-2-methylphenyl)propanamide
CID 121345674
N-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide
CID 121345817
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2-methylphenyl)propanamide
CID 90130853
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide
CID 2168392
N-(3-chloro-2-methylphenyl)-3-pyridin-4-ylpropanamide
CID 110468468
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098
N-(3-chloro-2-methylphenyl)-N'-[(Z)-1-cyclopropylethylideneamino]butanediamide
CID 6290102
N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 47115488
N-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)propanamide
CID 1407392
(2R)-1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]pyrrolidine-2-carboxamide
CID 91836434

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-N,2,2-trimethylbutanamide?
The IUPAC name of 4-[5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-N,2,2-trimethylbutanamide (CID 121345496) is 4-[5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-N,2,2-trimethylbutanamide.
What is the SMILES notation for 4-[5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-N,2,2-trimethylbutanamide?
The canonical SMILES for 4-[5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-N,2,2-trimethylbutanamide is CNC(=O)C(C)(C)CCc1nnc(CCC(=O)Nc2cccc(Cl)c2C)n1C1CC1.
What is the InChIKey of 4-[5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-N,2,2-trimethylbutanamide?
The InChIKey is LVMCIEYUWKJNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O2/c1-14-16(23)6-5-7-17(14)25-20(29)11-10-18-26-27-19(28(18)15-8-9-15)12-13-22(2,3)21(30)24-4/h5-7,15H,8-13H2,1-4H3,(H,24,30)(H,25,29).
What are the key properties of 4-[5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-N,2,2-trimethylbutanamide?
4-[5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-N,2,2-trimethylbutanamide has a molecular weight of 431.97 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-N,2,2-trimethylbutanamide is sourced from PubChem (CID 121345496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).