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

C20H21ClN2O4 — CID 9101598

IUPAC(2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CN(C(=O)COc2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C20H21ClN2O4/c1-2-11-22-20(25)18-12-23(16-5-3-4-6-17(16)27-18)19(24)13-26-15-9-7-14(21)8-10-15/h3-10,18H,2,11-13H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyDIGRBOBQOJCNAY-SFHVURJKSA-N
MW388.85 g/mol
LogP3.04
Rot. Bonds6

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

(2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 9101598) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is (2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID9101598
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name(2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CN(C(=O)COc2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C20H21ClN2O4/c1-2-11-22-20(25)18-12-23(16-5-3-4-6-17(16)27-18)19(24)13-26-15-9-7-14(21)8-10-15/h3-10,18H,2,11-13H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyDIGRBOBQOJCNAY-SFHVURJKSA-N
XLogP3.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(2S)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9428525
(2R)-4-[2-(2,4-dichlorophenyl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101642
(2R)-4-[2-(4-fluorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946308
4-[2-(3-chlorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46570720
(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
(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
(2R)-4-[2-[(4-chloropyridine-2-carbonyl)amino]acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9425302
(2R)-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050799

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 9101598) is (2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNC(=O)[C@@H]1CN(C(=O)COc2ccc(Cl)cc2)c2ccccc2O1.
What is the InChIKey of (2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is DIGRBOBQOJCNAY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-2-11-22-20(25)18-12-23(16-5-3-4-6-17(16)27-18)19(24)13-26-15-9-7-14(21)8-10-15/h3-10,18H,2,11-13H2,1H3,(H,22,25)/t18-/m0/s1.
What are the key properties of (2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 388.85 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 9101598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).