N-(2-chloro-4,6-dimethylphenyl)-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide

C21H24ClN5O — CID 27651283

IUPACN-(2-chloro-4,6-dimethylphenyl)-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
SMILESCc1cc(C)c(NC(=O)CN(C)[C@H](C)c2ccc(-n3cncn3)cc2)c(Cl)c1
InChIInChI=1S/C21H24ClN5O/c1-14-9-15(2)21(19(22)10-14)25-20(28)11-26(4)16(3)17-5-7-18(8-6-17)27-13-23-12-24-27/h5-10,12-13,16H,11H2,1-4H3,(H,25,28)/t16-/m1/s1
InChIKeyDVUSDWLUZKFSNI-MRXNPFEDSA-N
MW397.91 g/mol
LogP4.17
Rot. Bonds6

About N-(2-chloro-4,6-dimethylphenyl)-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide

N-(2-chloro-4,6-dimethylphenyl)-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide (PubChem CID 27651283) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
PubChem CID27651283
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
SMILESCc1cc(C)c(NC(=O)CN(C)[C@H](C)c2ccc(-n3cncn3)cc2)c(Cl)c1
InChIInChI=1S/C21H24ClN5O/c1-14-9-15(2)21(19(22)10-14)25-20(28)11-26(4)16(3)17-5-7-18(8-6-17)27-13-23-12-24-27/h5-10,12-13,16H,11H2,1-4H3,(H,25,28)/t16-/m1/s1
InChIKeyDVUSDWLUZKFSNI-MRXNPFEDSA-N
XLogP4.17
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-N-(2,4,6-trichlorophenyl)acetamide
CID 46823144
N-[2,6-di(propan-2-yl)phenyl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 46823193
2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 78807265
N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 51192443
1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
CID 56812053
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 98619331
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 87014156
2-[1-(4-chlorophenyl)ethyl-methylamino]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 46573873
2-(2-chlorophenyl)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471057
2-(2,4-dimethylphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 26422306
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 78818390
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide (CID 27651283) is N-(2-chloro-4,6-dimethylphenyl)-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide is Cc1cc(C)c(NC(=O)CN(C)[C@H](C)c2ccc(-n3cncn3)cc2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide?
The InChIKey is DVUSDWLUZKFSNI-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24ClN5O/c1-14-9-15(2)21(19(22)10-14)25-20(28)11-26(4)16(3)17-5-7-18(8-6-17)27-13-23-12-24-27/h5-10,12-13,16H,11H2,1-4H3,(H,25,28)/t16-/m1/s1.
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide?
N-(2-chloro-4,6-dimethylphenyl)-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide has a molecular weight of 397.91 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide is sourced from PubChem (CID 27651283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).