2-(2-chloro-4-methylanilino)-N,N-bis(2-cyanoethyl)acetamide

C15H17ClN4O — CID 78821492

IUPAC2-(2-chloro-4-methylanilino)-N,N-bis(2-cyanoethyl)acetamide
SMILESCc1ccc(NCC(=O)N(CCC#N)CCC#N)c(Cl)c1
InChIInChI=1S/C15H17ClN4O/c1-12-4-5-14(13(16)10-12)19-11-15(21)20(8-2-6-17)9-3-7-18/h4-5,10,19H,2-3,8-9,11H2,1H3
InChIKeyKCSSLQAIEGVXOF-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.72
Rot. Bonds7

About 2-(2-chloro-4-methylanilino)-N,N-bis(2-cyanoethyl)acetamide

2-(2-chloro-4-methylanilino)-N,N-bis(2-cyanoethyl)acetamide (PubChem CID 78821492) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 2-(2-chloro-4-methylanilino)-N,N-bis(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-methylanilino)-N,N-bis(2-cyanoethyl)acetamide
PubChem CID78821492
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name2-(2-chloro-4-methylanilino)-N,N-bis(2-cyanoethyl)acetamide
SMILESCc1ccc(NCC(=O)N(CCC#N)CCC#N)c(Cl)c1
InChIInChI=1S/C15H17ClN4O/c1-12-4-5-14(13(16)10-12)19-11-15(21)20(8-2-6-17)9-3-7-18/h4-5,10,19H,2-3,8-9,11H2,1H3
InChIKeyKCSSLQAIEGVXOF-UHFFFAOYSA-N
XLogP2.72
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-bis(2-cyanoethyl)-2-(3,5-dimethylanilino)acetamide
CID 78822153
N,N-bis(2-cyanoethyl)-2-(3-methylanilino)acetamide
CID 78821946
N,N-bis(2-cyanoethyl)-2-(5-cyano-2-methylanilino)acetamide
CID 71919291
N,N-bis(2-cyanoethyl)-2,4-dimethylbenzamide
CID 51180457
2-(2-chloro-4-methylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 26417831
2-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65263865
3-(2-chloro-4-methylphenyl)-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 3856448
N-(2-chloro-4-methylphenyl)-2-(2,5-dimethylanilino)acetamide
CID 9079630
2-(2-chloro-4-methylanilino)-N-(3,5-difluorophenyl)acetamide
CID 42026444
N-(tert-butylcarbamoyl)-2-(2-chloro-4-methylanilino)acetamide
CID 26507654
2-(2-chloro-4-methylanilino)-N-(5-chloro-2-methylphenyl)acetamide
CID 9099362
N,N-bis(2-cyanoethyl)-3-methylbenzamide
CID 2204619

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylanilino)-N,N-bis(2-cyanoethyl)acetamide?
The IUPAC name of 2-(2-chloro-4-methylanilino)-N,N-bis(2-cyanoethyl)acetamide (CID 78821492) is 2-(2-chloro-4-methylanilino)-N,N-bis(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-(2-chloro-4-methylanilino)-N,N-bis(2-cyanoethyl)acetamide?
The canonical SMILES for 2-(2-chloro-4-methylanilino)-N,N-bis(2-cyanoethyl)acetamide is Cc1ccc(NCC(=O)N(CCC#N)CCC#N)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methylanilino)-N,N-bis(2-cyanoethyl)acetamide?
The InChIKey is KCSSLQAIEGVXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-12-4-5-14(13(16)10-12)19-11-15(21)20(8-2-6-17)9-3-7-18/h4-5,10,19H,2-3,8-9,11H2,1H3.
What are the key properties of 2-(2-chloro-4-methylanilino)-N,N-bis(2-cyanoethyl)acetamide?
2-(2-chloro-4-methylanilino)-N,N-bis(2-cyanoethyl)acetamide has a molecular weight of 304.78 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylanilino)-N,N-bis(2-cyanoethyl)acetamide is sourced from PubChem (CID 78821492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).