2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5-phenyl-1,3,4-oxadiazol-2-yl)carbamate

C21H21ClN4O4 — CID 159645428

IUPAC2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5-phenyl-1,3,4-oxadiazol-2-yl)carbamate
SMILESCN(CCOC(=O)Nc1nnc(-c2ccccc2)o1)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C21H21ClN4O4/c1-26(18(27)12-11-15-7-5-6-10-17(15)22)13-14-29-21(28)23-20-25-24-19(30-20)16-8-3-2-4-9-16/h2-10H,11-14H2,1H3,(H,23,25,28)
InChIKeyMQWYYFCXRUAKNS-UHFFFAOYSA-N
MW428.88 g/mol
LogP4.03
Rot. Bonds8

About 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5-phenyl-1,3,4-oxadiazol-2-yl)carbamate

2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5-phenyl-1,3,4-oxadiazol-2-yl)carbamate (PubChem CID 159645428) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5-phenyl-1,3,4-oxadiazol-2-yl)carbamate.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5-phenyl-1,3,4-oxadiazol-2-yl)carbamate
PubChem CID159645428
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC Name2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5-phenyl-1,3,4-oxadiazol-2-yl)carbamate
SMILESCN(CCOC(=O)Nc1nnc(-c2ccccc2)o1)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C21H21ClN4O4/c1-26(18(27)12-11-15-7-5-6-10-17(15)22)13-14-29-21(28)23-20-25-24-19(30-20)16-8-3-2-4-9-16/h2-10H,11-14H2,1H3,(H,23,25,28)
InChIKeyMQWYYFCXRUAKNS-UHFFFAOYSA-N
XLogP4.03
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5-phenyl-1,3,4-oxadiazol-2-yl)carbamate?
The IUPAC name of 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5-phenyl-1,3,4-oxadiazol-2-yl)carbamate (CID 159645428) is 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5-phenyl-1,3,4-oxadiazol-2-yl)carbamate.
What is the SMILES notation for 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5-phenyl-1,3,4-oxadiazol-2-yl)carbamate?
The canonical SMILES for 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5-phenyl-1,3,4-oxadiazol-2-yl)carbamate is CN(CCOC(=O)Nc1nnc(-c2ccccc2)o1)C(=O)CCc1ccccc1Cl.
What is the InChIKey of 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5-phenyl-1,3,4-oxadiazol-2-yl)carbamate?
The InChIKey is MQWYYFCXRUAKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-26(18(27)12-11-15-7-5-6-10-17(15)22)13-14-29-21(28)23-20-25-24-19(30-20)16-8-3-2-4-9-16/h2-10H,11-14H2,1H3,(H,23,25,28).
What are the key properties of 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5-phenyl-1,3,4-oxadiazol-2-yl)carbamate?
2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5-phenyl-1,3,4-oxadiazol-2-yl)carbamate has a molecular weight of 428.88 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5-phenyl-1,3,4-oxadiazol-2-yl)carbamate is sourced from PubChem (CID 159645428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).