(2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H24N2O5 — CID 9101888

IUPAC(2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CN(C(=O)COc2ccc(OC)cc2)c2ccccc2O1
InChIInChI=1S/C21H24N2O5/c1-3-12-22-21(25)19-13-23(17-6-4-5-7-18(17)28-19)20(24)14-27-16-10-8-15(26-2)9-11-16/h4-11,19H,3,12-14H2,1-2H3,(H,22,25)/t19-/m0/s1
InChIKeyPYQXYSDCUYGAIP-IBGZPJMESA-N
MW384.43 g/mol
LogP2.39
Rot. Bonds7

About (2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 9101888) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID9101888
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CN(C(=O)COc2ccc(OC)cc2)c2ccccc2O1
InChIInChI=1S/C21H24N2O5/c1-3-12-22-21(25)19-13-23(17-6-4-5-7-18(17)28-19)20(24)14-27-16-10-8-15(26-2)9-11-16/h4-11,19H,3,12-14H2,1-2H3,(H,22,25)/t19-/m0/s1
InChIKeyPYQXYSDCUYGAIP-IBGZPJMESA-N
XLogP2.39
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101890
(2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101598
(2S)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9428525
(2S)-4-[4-(4-methoxyphenoxy)butanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946726
(2R)-4-[2-(4-fluorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946308
(2S)-4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9109023
4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 133185734
4-ethylsulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133164421
(2R)-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050799
(2S)-4-(2-phenylsulfanylacetyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101031
tert-butyl N-[3-oxo-3-[(2S)-2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propyl]carbamate
CID 9425323
methyl 4-[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159916

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 9101888) is (2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNC(=O)[C@@H]1CN(C(=O)COc2ccc(OC)cc2)c2ccccc2O1.
What is the InChIKey of (2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is PYQXYSDCUYGAIP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O5/c1-3-12-22-21(25)19-13-23(17-6-4-5-7-18(17)28-19)20(24)14-27-16-10-8-15(26-2)9-11-16/h4-11,19H,3,12-14H2,1-2H3,(H,22,25)/t19-/m0/s1.
What are the key properties of (2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 384.43 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 9101888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).