N-(4-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide

C24H30ClN3O3 — CID 134805456

IUPACN-(4-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(CCCCN2CCOCC2)COc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2N1
InChIInChI=1S/C24H30ClN3O3/c1-24(10-2-3-11-28-12-14-30-15-13-28)17-31-22-9-4-18(16-21(22)27-24)23(29)26-20-7-5-19(25)6-8-20/h4-9,16,27H,2-3,10-15,17H2,1H3,(H,26,29)
InChIKeyPTKHWOCZBLHAMH-UHFFFAOYSA-N
MW443.98 g/mol
LogP4.66
Rot. Bonds7

About N-(4-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide

N-(4-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 134805456) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID134805456
Molecular FormulaC24H30ClN3O3
Molecular Weight443.98 g/mol
Exact Mass443.20
IUPAC NameN-(4-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(CCCCN2CCOCC2)COc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2N1
InChIInChI=1S/C24H30ClN3O3/c1-24(10-2-3-11-28-12-14-30-15-13-28)17-31-22-9-4-18(16-21(22)27-24)23(29)26-20-7-5-19(25)6-8-20/h4-9,16,27H,2-3,10-15,17H2,1H3,(H,26,29)
InChIKeyPTKHWOCZBLHAMH-UHFFFAOYSA-N
XLogP4.66
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 54.66
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-(4-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (CID 134805456) is N-(4-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is CC1(CCCCN2CCOCC2)COc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2N1.
What is the InChIKey of N-(4-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is PTKHWOCZBLHAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c1-24(10-2-3-11-28-12-14-30-15-13-28)17-31-22-9-4-18(16-21(22)27-24)23(29)26-20-7-5-19(25)6-8-20/h4-9,16,27H,2-3,10-15,17H2,1H3,(H,26,29).
What are the key properties of N-(4-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
N-(4-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 443.98 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 134805456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).