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

C24H30ClN3O3 — CID 134809191

IUPACN-(3-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(CCCCN2CCOCC2)COc2ccc(C(=O)Nc3cccc(Cl)c3)cc2N1
InChIInChI=1S/C24H30ClN3O3/c1-24(9-2-3-10-28-11-13-30-14-12-28)17-31-22-8-7-18(15-21(22)27-24)23(29)26-20-6-4-5-19(25)16-20/h4-8,15-16,27H,2-3,9-14,17H2,1H3,(H,26,29)
InChIKeyLXUJZWQTKNXNPK-UHFFFAOYSA-N
MW443.98 g/mol
LogP4.66
Rot. Bonds7

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

N-(3-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 134809191) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID134809191
Molecular FormulaC24H30ClN3O3
Molecular Weight443.98 g/mol
Exact Mass443.20
IUPAC NameN-(3-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(CCCCN2CCOCC2)COc2ccc(C(=O)Nc3cccc(Cl)c3)cc2N1
InChIInChI=1S/C24H30ClN3O3/c1-24(9-2-3-10-28-11-13-30-14-12-28)17-31-22-8-7-18(15-21(22)27-24)23(29)26-20-6-4-5-19(25)16-20/h4-8,15-16,27H,2-3,9-14,17H2,1H3,(H,26,29)
InChIKeyLXUJZWQTKNXNPK-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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Related Compounds

Azd-9977
CID 118599727
4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide
CID 23653532
Methanone, (4-(3-chlorophenyl)-1-piperazinyl)(4-methoxyphenyl)-
CID 585383
6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one
CID 134226591
US10017502, Example 6b
CID 118599769
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[2-[2-(methylamino)phenoxy]ethylamino]methyl]piperidin-1-yl]methanone
CID 132257265
1-(3-Chlorophenyl)-4-(4-ethoxybenzoyl)piperazine
CID 597213
6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one
CID 135567449
2-[(3S)-7-chloro-6-(2-methylpropyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 155535034
4-Cyanomethyl-2,2-dimethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid phenylamide
CID 1442281
N-[4-(morpholin-4-ylmethyl)phenyl]-4-propoxybenzamide
CID 1617297
4-sec-butoxy-N-[4-(4-morpholinylmethyl)phenyl]benzamide
CID 2940925

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (CID 134809191) is N-(3-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is CC1(CCCCN2CCOCC2)COc2ccc(C(=O)Nc3cccc(Cl)c3)cc2N1.
What is the InChIKey of N-(3-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is LXUJZWQTKNXNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c1-24(9-2-3-10-28-11-13-30-14-12-28)17-31-22-8-7-18(15-21(22)27-24)23(29)26-20-6-4-5-19(25)16-20/h4-8,15-16,27H,2-3,9-14,17H2,1H3,(H,26,29).
What are the key properties of N-(3-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
N-(3-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-(3-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 134809191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).