N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide

C21H26N2O2 — CID 134807631

IUPACN,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCNC(=O)c1ccc2c(c1)NC(C)(CCCCc1ccccc1)CO2
InChIInChI=1S/C21H26N2O2/c1-21(13-7-6-10-16-8-4-3-5-9-16)15-25-19-12-11-17(20(24)22-2)14-18(19)23-21/h3-5,8-9,11-12,14,23H,6-7,10,13,15H2,1-2H3,(H,22,24)
InChIKeyAHMQEMLMOAWEMO-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.02
Rot. Bonds6

About N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide

N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 134807631) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID134807631
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC NameN,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCNC(=O)c1ccc2c(c1)NC(C)(CCCCc1ccccc1)CO2
InChIInChI=1S/C21H26N2O2/c1-21(13-7-6-10-16-8-4-3-5-9-16)15-25-19-12-11-17(20(24)22-2)14-18(19)23-21/h3-5,8-9,11-12,14,23H,6-7,10,13,15H2,1-2H3,(H,22,24)
InChIKeyAHMQEMLMOAWEMO-UHFFFAOYSA-N
XLogP4.02
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134807638
N-[(3-fluorophenyl)methyl]-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134805801
3-[(benzylamino)methyl]-N,3-dimethyl-N-phenyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134805094
[3-[(benzylamino)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 134810493
N-benzyl-3-[2-(dimethylamino)ethoxymethyl]-N,3-dimethyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 178026567
3-methyl-3-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134804885
3-(cyclopropylmethoxymethyl)-3-methyl-N-(pyridin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134806583
N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 51935433
N-(3-methoxyphenyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134809220
N'-hydroxy-4-(4-phenylbutyl)benzohydrazide
CID 89470701
3-[[benzoyl(methyl)amino]methyl]-N-methylbenzamide
CID 170263663
N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233501

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (CID 134807631) is N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is CNC(=O)c1ccc2c(c1)NC(C)(CCCCc1ccccc1)CO2.
What is the InChIKey of N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is AHMQEMLMOAWEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-21(13-7-6-10-16-8-4-3-5-9-16)15-25-19-12-11-17(20(24)22-2)14-18(19)23-21/h3-5,8-9,11-12,14,23H,6-7,10,13,15H2,1-2H3,(H,22,24).
What are the key properties of N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 338.45 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 134807631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).