N-(3-chlorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide

C22H28ClN3O3 — CID 134808183

IUPACN-(3-chlorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN(C)CCCOCC1(C)COc2ccc(C(=O)Nc3cccc(Cl)c3)cc2N1
InChIInChI=1S/C22H28ClN3O3/c1-22(14-28-11-5-10-26(2)3)15-29-20-9-8-16(12-19(20)25-22)21(27)24-18-7-4-6-17(23)13-18/h4,6-9,12-13,25H,5,10-11,14-15H2,1-3H3,(H,24,27)
InChIKeyPMOQDYJDXUUPKY-UHFFFAOYSA-N
MW417.94 g/mol
LogP4.12
Rot. Bonds8

About N-(3-chlorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide

N-(3-chlorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 134808183) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID134808183
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC NameN-(3-chlorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN(C)CCCOCC1(C)COc2ccc(C(=O)Nc3cccc(Cl)c3)cc2N1
InChIInChI=1S/C22H28ClN3O3/c1-22(14-28-11-5-10-26(2)3)15-29-20-9-8-16(12-19(20)25-22)21(27)24-18-7-4-6-17(23)13-18/h4,6-9,12-13,25H,5,10-11,14-15H2,1-3H3,(H,24,27)
InChIKeyPMOQDYJDXUUPKY-UHFFFAOYSA-N
XLogP4.12
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide (CID 134808183) is N-(3-chlorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide is CN(C)CCCOCC1(C)COc2ccc(C(=O)Nc3cccc(Cl)c3)cc2N1.
What is the InChIKey of N-(3-chlorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is PMOQDYJDXUUPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-22(14-28-11-5-10-26(2)3)15-29-20-9-8-16(12-19(20)25-22)21(27)24-18-7-4-6-17(23)13-18/h4,6-9,12-13,25H,5,10-11,14-15H2,1-3H3,(H,24,27).
What are the key properties of N-(3-chlorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
N-(3-chlorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 417.94 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 134808183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).