N-[1-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C19H17ClN2O5 — CID 75796450

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCC(NC(=O)C1(C)Oc2ccc(Cl)cc2NC1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17ClN2O5/c1-10(11-3-5-15-16(7-11)26-9-25-15)21-17(23)19(2)18(24)22-13-8-12(20)4-6-14(13)27-19/h3-8,10H,9H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyPYKDMWBXLGNRNI-UHFFFAOYSA-N
MW388.81 g/mol
LogP3.04
Rot. Bonds3

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75796450) has the molecular formula C19H17ClN2O5 and a molecular weight of 388.81 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75796450
Molecular FormulaC19H17ClN2O5
Molecular Weight388.81 g/mol
Exact Mass388.08
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCC(NC(=O)C1(C)Oc2ccc(Cl)cc2NC1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17ClN2O5/c1-10(11-3-5-15-16(7-11)26-9-25-15)21-17(23)19(2)18(24)22-13-8-12(20)4-6-14(13)27-19/h3-8,10H,9H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyPYKDMWBXLGNRNI-UHFFFAOYSA-N
XLogP3.04
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795914
6-chloro-2-methyl-3-oxo-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-2-carboxamide
CID 75796446
6-chloro-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730123
(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 35067201
6-chloro-N-(2-hydroxyethyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730099
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 16540605
6-chloro-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796578
3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-1-methylurea
CID 51326047
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 35079496
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide
CID 18143595
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730086

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75796450) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is CC(NC(=O)C1(C)Oc2ccc(Cl)cc2NC1=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is PYKDMWBXLGNRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5/c1-10(11-3-5-15-16(7-11)26-9-25-15)21-17(23)19(2)18(24)22-13-8-12(20)4-6-14(13)27-19/h3-8,10H,9H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 388.81 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75796450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).