N-(2-chloro-4,6-dimethylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanamide

C18H24ClN5O — CID 91844044

IUPACN-(2-chloro-4,6-dimethylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanamide
SMILESCc1cc(C)c(NC(=O)CCN2CCCC2c2n[nH]c(C)n2)c(Cl)c1
InChIInChI=1S/C18H24ClN5O/c1-11-9-12(2)17(14(19)10-11)21-16(25)6-8-24-7-4-5-15(24)18-20-13(3)22-23-18/h9-10,15H,4-8H2,1-3H3,(H,21,25)(H,20,22,23)
InChIKeyKTSJDKKLYSFQQX-UHFFFAOYSA-N
MW361.88 g/mol
LogP3.55
Rot. Bonds5

About N-(2-chloro-4,6-dimethylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanamide

N-(2-chloro-4,6-dimethylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanamide (PubChem CID 91844044) has the molecular formula C18H24ClN5O and a molecular weight of 361.88 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanamide
PubChem CID91844044
Molecular FormulaC18H24ClN5O
Molecular Weight361.88 g/mol
Exact Mass361.17
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanamide
SMILESCc1cc(C)c(NC(=O)CCN2CCCC2c2n[nH]c(C)n2)c(Cl)c1
InChIInChI=1S/C18H24ClN5O/c1-11-9-12(2)17(14(19)10-11)21-16(25)6-8-24-7-4-5-15(24)18-20-13(3)22-23-18/h9-10,15H,4-8H2,1-3H3,(H,21,25)(H,20,22,23)
InChIKeyKTSJDKKLYSFQQX-UHFFFAOYSA-N
XLogP3.55
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-difluorophenyl)-3-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanamide
CID 124754915
3-[3-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid
CID 124846716
N-(2-chloro-4,6-dimethylphenyl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
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N-(2-chloro-4,6-dimethylphenyl)-3-morpholin-4-ylpropanamide
CID 110688490
2-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-propylacetamide
CID 146143039
N-(2-chloro-4,6-dimethylphenyl)-3-(cyclopentylamino)propanamide
CID 109013703
N-(2-chloro-4,6-dimethylphenyl)-3-[cyclobutylmethyl(methyl)amino]propanamide
CID 91834471
1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 82026146
3-[1-[(5-chlorofuran-2-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
CID 77098303
N-(2-chloro-4,6-dimethylphenyl)-3-[(3R)-3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]propanamide
CID 124750444
2-[3-(1-aminoethyl)piperidin-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide;hydrochloride
CID 119925776
N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587784

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanamide (CID 91844044) is N-(2-chloro-4,6-dimethylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanamide is Cc1cc(C)c(NC(=O)CCN2CCCC2c2n[nH]c(C)n2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanamide?
The InChIKey is KTSJDKKLYSFQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O/c1-11-9-12(2)17(14(19)10-11)21-16(25)6-8-24-7-4-5-15(24)18-20-13(3)22-23-18/h9-10,15H,4-8H2,1-3H3,(H,21,25)(H,20,22,23).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanamide?
N-(2-chloro-4,6-dimethylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanamide has a molecular weight of 361.88 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanamide is sourced from PubChem (CID 91844044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).