N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide

C23H25N5O3 — CID 56515980

IUPACN'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)Nc1ccc(NC(=O)NC2CC2)cc1)c1ccccc1
InChIInChI=1S/C23H25N5O3/c24-15-4-16-28(20-5-2-1-3-6-20)22(30)14-13-21(29)25-17-7-9-18(10-8-17)26-23(31)27-19-11-12-19/h1-3,5-10,19H,4,11-14,16H2,(H,25,29)(H2,26,27,31)
InChIKeyVRZMUQIMMZFCRG-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.64
Rot. Bonds9

About N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide (PubChem CID 56515980) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide
PubChem CID56515980
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC NameN'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)Nc1ccc(NC(=O)NC2CC2)cc1)c1ccccc1
InChIInChI=1S/C23H25N5O3/c24-15-4-16-28(20-5-2-1-3-6-20)22(30)14-13-21(29)25-17-7-9-18(10-8-17)26-23(31)27-19-11-12-19/h1-3,5-10,19H,4,11-14,16H2,(H,25,29)(H2,26,27,31)
InChIKeyVRZMUQIMMZFCRG-UHFFFAOYSA-N
XLogP3.64
TPSA114.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(2-cyanoethyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-N'-phenylbutanediamide
CID 56515080
N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516047
N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide
CID 56514981
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56515823
N'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide
CID 56506377
N'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide
CID 56513706
N'-(2-cyanoethyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-N'-phenylbutanediamide
CID 56512888
N'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide
CID 56505702
N'-(2-cyanoethyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-N'-phenylbutanediamide
CID 56513679
N'-(2-cyanoethyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-N'-phenylbutanediamide
CID 56577805
N'-(2-cyanoethyl)-N'-phenyl-N-(1-propylsulfonylpiperidin-4-yl)butanediamide
CID 56505559
N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide
CID 56540825

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide (CID 56515980) is N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide is N#CCCN(C(=O)CCC(=O)Nc1ccc(NC(=O)NC2CC2)cc1)c1ccccc1.
What is the InChIKey of N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide?
The InChIKey is VRZMUQIMMZFCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c24-15-4-16-28(20-5-2-1-3-6-20)22(30)14-13-21(29)25-17-7-9-18(10-8-17)26-23(31)27-19-11-12-19/h1-3,5-10,19H,4,11-14,16H2,(H,25,29)(H2,26,27,31).
What are the key properties of N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide has a molecular weight of 419.49 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide is sourced from PubChem (CID 56515980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).