(E)-3-(1,3-benzoxazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]prop-2-enamide

C22H22N2O4 — CID 33080925

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(OC)c(CN(C(=O)/C=C/c2nc3ccccc3o2)C2CC2)c1
InChIInChI=1S/C22H22N2O4/c1-26-17-9-10-19(27-2)15(13-17)14-24(16-7-8-16)22(25)12-11-21-23-18-5-3-4-6-20(18)28-21/h3-6,9-13,16H,7-8,14H2,1-2H3/b12-11+
InChIKeyIOQRNGWSHDOOIQ-VAWYXSNFSA-N
MW378.43 g/mol
LogP4.05
Rot. Bonds7

About (E)-3-(1,3-benzoxazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]prop-2-enamide

(E)-3-(1,3-benzoxazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]prop-2-enamide (PubChem CID 33080925) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]prop-2-enamide
PubChem CID33080925
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(OC)c(CN(C(=O)/C=C/c2nc3ccccc3o2)C2CC2)c1
InChIInChI=1S/C22H22N2O4/c1-26-17-9-10-19(27-2)15(13-17)14-24(16-7-8-16)22(25)12-11-21-23-18-5-3-4-6-20(18)28-21/h3-6,9-13,16H,7-8,14H2,1-2H3/b12-11+
InChIKeyIOQRNGWSHDOOIQ-VAWYXSNFSA-N
XLogP4.05
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzoxazol-2-yl)-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 17413045
N-(1,3-benzoxazol-2-ylmethyl)-N-[(2,5-dimethoxyphenyl)methyl]cyclopropanamine
CID 34980983
(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 33078421
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3-benzoxazole
CID 18083405
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 8696965
(E)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 18198598
(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 33080396
2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-methylamino]acetic acid
CID 43356239
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]naphthalene-2-carboxamide
CID 33078186
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-4-oxochromene-2-carboxamide
CID 33078382
(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 51189008
(E)-3-(1,3-benzoxazol-2-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 17417153

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]prop-2-enamide (CID 33080925) is (E)-3-(1,3-benzoxazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]prop-2-enamide is COc1ccc(OC)c(CN(C(=O)/C=C/c2nc3ccccc3o2)C2CC2)c1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]prop-2-enamide?
The InChIKey is IOQRNGWSHDOOIQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-26-17-9-10-19(27-2)15(13-17)14-24(16-7-8-16)22(25)12-11-21-23-18-5-3-4-6-20(18)28-21/h3-6,9-13,16H,7-8,14H2,1-2H3/b12-11+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]prop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]prop-2-enamide has a molecular weight of 378.43 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 33080925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).