N'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide

C22H23N5O3 — CID 56506377

IUPACN'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide
SMILESCn1c(=O)n(C)c2cc(NC(=O)CCC(=O)N(CCC#N)c3ccccc3)ccc21
InChIInChI=1S/C22H23N5O3/c1-25-18-10-9-16(15-19(18)26(2)22(25)30)24-20(28)11-12-21(29)27(14-6-13-23)17-7-4-3-5-8-17/h3-5,7-10,15H,6,11-12,14H2,1-2H3,(H,24,28)
InChIKeyDYLSKMNZUSTCIJ-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.54
Rot. Bonds7

About N'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide (PubChem CID 56506377) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide
PubChem CID56506377
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC NameN'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide
SMILESCn1c(=O)n(C)c2cc(NC(=O)CCC(=O)N(CCC#N)c3ccccc3)ccc21
InChIInChI=1S/C22H23N5O3/c1-25-18-10-9-16(15-19(18)26(2)22(25)30)24-20(28)11-12-21(29)27(14-6-13-23)17-7-4-3-5-8-17/h3-5,7-10,15H,6,11-12,14H2,1-2H3,(H,24,28)
InChIKeyDYLSKMNZUSTCIJ-UHFFFAOYSA-N
XLogP2.54
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N'-(2-cyanoethyl)-N-[1-(2-methoxyethyl)indol-5-yl]-N'-phenylbutanediamide
CID 56505725
N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide
CID 56515980
N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516047
N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide
CID 56516214
N'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide
CID 56513706
N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505151
N'-(2-cyanoethyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-N'-phenylbutanediamide
CID 56512888
N-[3-(benzenesulfonamido)-4-methylphenyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505302
N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide
CID 56504639
N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide
CID 56514981
N'-(2-cyanoethyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-N'-phenylbutanediamide
CID 56513679
N'-(2-cyanoethyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-phenylbutanediamide
CID 56577084

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide (CID 56506377) is N'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide is Cn1c(=O)n(C)c2cc(NC(=O)CCC(=O)N(CCC#N)c3ccccc3)ccc21.
What is the InChIKey of N'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide?
The InChIKey is DYLSKMNZUSTCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-25-18-10-9-16(15-19(18)26(2)22(25)30)24-20(28)11-12-21(29)27(14-6-13-23)17-7-4-3-5-8-17/h3-5,7-10,15H,6,11-12,14H2,1-2H3,(H,24,28).
What are the key properties of N'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide has a molecular weight of 405.46 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide is sourced from PubChem (CID 56506377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).