(E)-3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)prop-2-enamide

C21H21N3O3 — CID 89246047

IUPAC(E)-3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc3oc(N4CCCC4)nc3c2)cc1
InChIInChI=1S/C21H21N3O3/c1-26-17-8-4-15(5-9-17)6-11-20(25)22-16-7-10-19-18(14-16)23-21(27-19)24-12-2-3-13-24/h4-11,14H,2-3,12-13H2,1H3,(H,22,25)/b11-6+
InChIKeyBAYDDCGUCCBTPJ-IZZDOVSWSA-N
MW363.42 g/mol
LogP4.09
Rot. Bonds5

About (E)-3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)prop-2-enamide (PubChem CID 89246047) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)prop-2-enamide
PubChem CID89246047
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(E)-3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc3oc(N4CCCC4)nc3c2)cc1
InChIInChI=1S/C21H21N3O3/c1-26-17-8-4-15(5-9-17)6-11-20(25)22-16-7-10-19-18(14-16)23-21(27-19)24-12-2-3-13-24/h4-11,14H,2-3,12-13H2,1H3,(H,22,25)/b11-6+
InChIKeyBAYDDCGUCCBTPJ-IZZDOVSWSA-N
XLogP4.09
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3125082
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3125081
(E)-N-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 5404828
(E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 790357
(E)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1369419
(E)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]prop-2-enamide
CID 17219787
N-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 883171
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 1327717
(E)-N-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 897806
(E)-3-(4-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1363250
3-(furan-2-yl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 1327368
(E)-3-(4-methoxyphenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 26520222

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)prop-2-enamide (CID 89246047) is (E)-3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc3oc(N4CCCC4)nc3c2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)prop-2-enamide?
The InChIKey is BAYDDCGUCCBTPJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-26-17-8-4-15(5-9-17)6-11-20(25)22-16-7-10-19-18(14-16)23-21(27-19)24-12-2-3-13-24/h4-11,14H,2-3,12-13H2,1H3,(H,22,25)/b11-6+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)prop-2-enamide has a molecular weight of 363.42 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)prop-2-enamide is sourced from PubChem (CID 89246047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).