N'-(2-cyanoethyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-N'-phenylbutanediamide

C23H22N4O3 — CID 56513679

IUPACN'-(2-cyanoethyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)Nc1ccc2oc(C3CC3)nc2c1)c1ccccc1
InChIInChI=1S/C23H22N4O3/c24-13-4-14-27(18-5-2-1-3-6-18)22(29)12-11-21(28)25-17-9-10-20-19(15-17)26-23(30-20)16-7-8-16/h1-3,5-6,9-10,15-16H,4,7-8,11-12,14H2,(H,25,28)
InChIKeyGSYXYAAUHRZDGQ-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.37
Rot. Bonds8

About N'-(2-cyanoethyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-N'-phenylbutanediamide (PubChem CID 56513679) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-N'-phenylbutanediamide
PubChem CID56513679
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC NameN'-(2-cyanoethyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)Nc1ccc2oc(C3CC3)nc2c1)c1ccccc1
InChIInChI=1S/C23H22N4O3/c24-13-4-14-27(18-5-2-1-3-6-18)22(29)12-11-21(28)25-17-9-10-20-19(15-17)26-23(30-20)16-7-8-16/h1-3,5-6,9-10,15-16H,4,7-8,11-12,14H2,(H,25,28)
InChIKeyGSYXYAAUHRZDGQ-UHFFFAOYSA-N
XLogP4.37
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-N'-phenylbutanediamide (CID 56513679) is N'-(2-cyanoethyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-N'-phenylbutanediamide is N#CCCN(C(=O)CCC(=O)Nc1ccc2oc(C3CC3)nc2c1)c1ccccc1.
What is the InChIKey of N'-(2-cyanoethyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-N'-phenylbutanediamide?
The InChIKey is GSYXYAAUHRZDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c24-13-4-14-27(18-5-2-1-3-6-18)22(29)12-11-21(28)25-17-9-10-20-19(15-17)26-23(30-20)16-7-8-16/h1-3,5-6,9-10,15-16H,4,7-8,11-12,14H2,(H,25,28).
What are the key properties of N'-(2-cyanoethyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-N'-phenylbutanediamide has a molecular weight of 402.45 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-N'-phenylbutanediamide is sourced from PubChem (CID 56513679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).