(2R)-4-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H26N2O4 — CID 9425290

IUPAC(2R)-4-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@H]1CN(C(=O)/C=C/c2cc(C)ccc2OC)c2ccccc2O1
InChIInChI=1S/C23H26N2O4/c1-4-13-24-23(27)21-15-25(18-7-5-6-8-20(18)29-21)22(26)12-10-17-14-16(2)9-11-19(17)28-3/h5-12,14,21H,4,13,15H2,1-3H3,(H,24,27)/b12-10+/t21-/m1/s1
InChIKeyKZUTWELUNCBRJI-XMZCSZCVSA-N
MW394.47 g/mol
LogP3.34
Rot. Bonds6

About (2R)-4-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 9425290) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (2R)-4-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID9425290
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(2R)-4-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@H]1CN(C(=O)/C=C/c2cc(C)ccc2OC)c2ccccc2O1
InChIInChI=1S/C23H26N2O4/c1-4-13-24-23(27)21-15-25(18-7-5-6-8-20(18)29-21)22(26)12-10-17-14-16(2)9-11-19(17)28-3/h5-12,14,21H,4,13,15H2,1-3H3,(H,24,27)/b12-10+/t21-/m1/s1
InChIKeyKZUTWELUNCBRJI-XMZCSZCVSA-N
XLogP3.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-[(E)-3-(furan-2-yl)prop-2-enoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101383
(2S)-4-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945998
(2S)-4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9109023
(2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101888
(2R)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101890
(2R)-4-[2-(2-methoxy-5-methylphenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946882
tert-butyl N-[3-oxo-3-[(2S)-2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propyl]carbamate
CID 9425323
(2R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9109044
(2S)-4-(5-acetylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9088789
methyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94177714
(2S)-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945237
(2R)-4-(3-methylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 39911686

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 9425290) is (2R)-4-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNC(=O)[C@H]1CN(C(=O)/C=C/c2cc(C)ccc2OC)c2ccccc2O1.
What is the InChIKey of (2R)-4-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is KZUTWELUNCBRJI-XMZCSZCVSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-4-13-24-23(27)21-15-25(18-7-5-6-8-20(18)29-21)22(26)12-10-17-14-16(2)9-11-19(17)28-3/h5-12,14,21H,4,13,15H2,1-3H3,(H,24,27)/b12-10+/t21-/m1/s1.
What are the key properties of (2R)-4-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 394.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 9425290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).