N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C21H25N3O3 — CID 27861366

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C21H25N3O3/c1-22(2)17-10-8-16(9-11-17)14-23(3)20(25)12-13-24-18-6-4-5-7-19(18)27-15-21(24)26/h4-11H,12-15H2,1-3H3
InChIKeyZVJRLAZJYYRUEB-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.53
Rot. Bonds6

About N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 27861366) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID27861366
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C21H25N3O3/c1-22(2)17-10-8-16(9-11-17)14-23(3)20(25)12-13-24-18-6-4-5-7-19(18)27-15-21(24)26/h4-11H,12-15H2,1-3H3
InChIKeyZVJRLAZJYYRUEB-UHFFFAOYSA-N
XLogP2.53
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromophenyl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9159322
N-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9305476
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 47042157
N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 38076039
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 8645098
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9374640
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 40715621
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737557
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
4-[[methyl-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]amino]methyl]benzoic acid
CID 119226114
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 31183028

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 27861366) is N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is CN(Cc1ccc(N(C)C)cc1)C(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is ZVJRLAZJYYRUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-22(2)17-10-8-16(9-11-17)14-23(3)20(25)12-13-24-18-6-4-5-7-19(18)27-15-21(24)26/h4-11H,12-15H2,1-3H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 367.45 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 27861366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).