(2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H26N2O4 — CID 8945342

IUPAC(2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCCCOc1ccc(C(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)cc1
InChIInChI=1S/C22H26N2O4/c1-3-4-7-14-27-17-12-10-16(11-13-17)22(26)24-15-20(21(25)23-2)28-19-9-6-5-8-18(19)24/h5-6,8-13,20H,3-4,7,14-15H2,1-2H3,(H,23,25)/t20-/m0/s1
InChIKeyGUYPFRMIGIABGW-FQEVSTJZSA-N
MW382.46 g/mol
LogP3.41
Rot. Bonds7

About (2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8945342) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID8945342
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCCCOc1ccc(C(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)cc1
InChIInChI=1S/C22H26N2O4/c1-3-4-7-14-27-17-12-10-16(11-13-17)22(26)24-15-20(21(25)23-2)28-19-9-6-5-8-18(19)24/h5-6,8-13,20H,3-4,7,14-15H2,1-2H3,(H,23,25)/t20-/m0/s1
InChIKeyGUYPFRMIGIABGW-FQEVSTJZSA-N
XLogP3.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-methyl-4-(4-phenylmethoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945926
[(2R)-4-(4-butoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944847
4-[4-(4-fluorophenoxy)benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24517999
(2R)-4-(4-tert-butylbenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945213
(2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946622
(2S)-N-methyl-4-[3-(4-methylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945725
(2S)-4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945493
(2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946371
(2R)-4-[4-(ethylsulfamoyl)benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946502
(2R)-4-[2-(4-fluorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946308
(2R)-4-[4-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946566
(2S)-4-(4-ethoxy-3-nitrobenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946795

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8945342) is (2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCCCOc1ccc(C(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)cc1.
What is the InChIKey of (2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GUYPFRMIGIABGW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-3-4-7-14-27-17-12-10-16(11-13-17)22(26)24-15-20(21(25)23-2)28-19-9-6-5-8-18(19)24/h5-6,8-13,20H,3-4,7,14-15H2,1-2H3,(H,23,25)/t20-/m0/s1.
What are the key properties of (2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8945342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).