N'-(2-cyanoethyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-phenylbutanediamide

C22H22N6O2 — CID 56577084

IUPACN'-(2-cyanoethyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-phenylbutanediamide
SMILESCc1nc(-c2ccc(NC(=O)CCC(=O)N(CCC#N)c3ccccc3)cc2)n[nH]1
InChIInChI=1S/C22H22N6O2/c1-16-24-22(27-26-16)17-8-10-18(11-9-17)25-20(29)12-13-21(30)28(15-5-14-23)19-6-3-2-4-7-19/h2-4,6-11H,5,12-13,15H2,1H3,(H,25,29)(H,24,26,27)
InChIKeyLLQKOMPXTIKIHG-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.45
Rot. Bonds8

About N'-(2-cyanoethyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-phenylbutanediamide (PubChem CID 56577084) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-phenylbutanediamide
PubChem CID56577084
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN'-(2-cyanoethyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-phenylbutanediamide
SMILESCc1nc(-c2ccc(NC(=O)CCC(=O)N(CCC#N)c3ccccc3)cc2)n[nH]1
InChIInChI=1S/C22H22N6O2/c1-16-24-22(27-26-16)17-8-10-18(11-9-17)25-20(29)12-13-21(30)28(15-5-14-23)19-6-3-2-4-7-19/h2-4,6-11H,5,12-13,15H2,1H3,(H,25,29)(H,24,26,27)
InChIKeyLLQKOMPXTIKIHG-UHFFFAOYSA-N
XLogP3.45
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide
CID 56514981
N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516047
N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide
CID 56515980
N'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide
CID 56513706
N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide
CID 56516214
N'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide
CID 56506377
N-[3-(benzenesulfonamido)-4-methylphenyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505302
N'-(2-cyanoethyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-N'-phenylbutanediamide
CID 56515080
N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505151
N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide
CID 56504639
N'-(2-cyanoethyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-N'-phenylbutanediamide
CID 56513679
N'-(2-cyanoethyl)-N-[1-(2-methoxyethyl)indol-5-yl]-N'-phenylbutanediamide
CID 56505725

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-phenylbutanediamide (CID 56577084) is N'-(2-cyanoethyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-phenylbutanediamide is Cc1nc(-c2ccc(NC(=O)CCC(=O)N(CCC#N)c3ccccc3)cc2)n[nH]1.
What is the InChIKey of N'-(2-cyanoethyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-phenylbutanediamide?
The InChIKey is LLQKOMPXTIKIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-16-24-22(27-26-16)17-8-10-18(11-9-17)25-20(29)12-13-21(30)28(15-5-14-23)19-6-3-2-4-7-19/h2-4,6-11H,5,12-13,15H2,1H3,(H,25,29)(H,24,26,27).
What are the key properties of N'-(2-cyanoethyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-phenylbutanediamide has a molecular weight of 402.46 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-phenylbutanediamide is sourced from PubChem (CID 56577084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).