2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]-N-(3-chlorophenyl)acetamide

C17H20ClN5O2 — CID 60570053

IUPAC2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]-N-(3-chlorophenyl)acetamide
SMILESCN(CC(=O)Nc1cccc(Cl)c1)CC(=O)N(CCC#N)CCC#N
InChIInChI=1S/C17H20ClN5O2/c1-22(12-16(24)21-15-6-2-5-14(18)11-15)13-17(25)23(9-3-7-19)10-4-8-20/h2,5-6,11H,3-4,9-10,12-13H2,1H3,(H,21,24)
InChIKeyZAPVDELXQKXRPR-UHFFFAOYSA-N
MW361.83 g/mol
LogP1.87
Rot. Bonds9

About 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]-N-(3-chlorophenyl)acetamide

2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]-N-(3-chlorophenyl)acetamide (PubChem CID 60570053) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]-N-(3-chlorophenyl)acetamide
PubChem CID60570053
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Name2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]-N-(3-chlorophenyl)acetamide
SMILESCN(CC(=O)Nc1cccc(Cl)c1)CC(=O)N(CCC#N)CCC#N
InChIInChI=1S/C17H20ClN5O2/c1-22(12-16(24)21-15-6-2-5-14(18)11-15)13-17(25)23(9-3-7-19)10-4-8-20/h2,5-6,11H,3-4,9-10,12-13H2,1H3,(H,21,24)
InChIKeyZAPVDELXQKXRPR-UHFFFAOYSA-N
XLogP1.87
TPSA100.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetamidophenyl)-2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-methylamino]acetamide
CID 51087127
N-(3-chlorophenyl)-2-[(3-chlorophenyl)methyl-methylamino]acetamide
CID 9251258
N-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl-methylamino]acetamide
CID 9041038
2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]-N-methylacetamide
CID 78826448
N-(3-chlorophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 9287939
N-(3-chlorophenyl)-2-(2-cyanoethylsulfanyl)acetamide
CID 82181411
N-(3-chlorophenyl)-2-[methyl-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]amino]acetamide
CID 51087022
3-amino-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methylpropanamide
CID 119294381
2-[3-cyanopropyl(methyl)amino]-N-(3,4-dichlorophenyl)acetamide
CID 17415308
2-[(3-chlorophenyl)methyl-methylamino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60696496
N-(3-chlorophenyl)-2-[3-(methanesulfonamido)propyl-methylamino]acetamide
CID 47524076
3-amino-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methylpropanamide;hydrochloride
CID 119294380

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]-N-(3-chlorophenyl)acetamide (CID 60570053) is 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]-N-(3-chlorophenyl)acetamide is CN(CC(=O)Nc1cccc(Cl)c1)CC(=O)N(CCC#N)CCC#N.
What is the InChIKey of 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]-N-(3-chlorophenyl)acetamide?
The InChIKey is ZAPVDELXQKXRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2/c1-22(12-16(24)21-15-6-2-5-14(18)11-15)13-17(25)23(9-3-7-19)10-4-8-20/h2,5-6,11H,3-4,9-10,12-13H2,1H3,(H,21,24).
What are the key properties of 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]-N-(3-chlorophenyl)acetamide?
2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]-N-(3-chlorophenyl)acetamide has a molecular weight of 361.83 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 60570053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).