N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

C16H23N3O3 — CID 120830439

IUPACN-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCNC(C)CNC(=O)CCN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C16H23N3O3/c1-11(17-3)10-18-15(20)8-9-19-13-6-4-5-7-14(13)22-12(2)16(19)21/h4-7,11-12,17H,8-10H2,1-3H3,(H,18,20)
InChIKeyGIIUPHQDBICXSQ-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.91
Rot. Bonds6

About N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 120830439) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID120830439
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC NameN-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCNC(C)CNC(=O)CCN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C16H23N3O3/c1-11(17-3)10-18-15(20)8-9-19-13-6-4-5-7-14(13)22-12(2)16(19)21/h4-7,11-12,17H,8-10H2,1-3H3,(H,18,20)
InChIKeyGIIUPHQDBICXSQ-UHFFFAOYSA-N
XLogP0.91
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367
3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-2-phenylbutyl]propanamide
CID 27034238
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
N-(1-methoxypropan-2-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 18161160
(2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
CID 92944206
(2R)-3-methyl-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
CID 92944204
N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 96525630
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methyl-1-phenylpropyl)propanamide
CID 16572757
N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 27660476
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17432260
(2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid
CID 125134252
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 17477968

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 120830439) is N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is CNC(C)CNC(=O)CCN1C(=O)C(C)Oc2ccccc21.
What is the InChIKey of N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is GIIUPHQDBICXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-11(17-3)10-18-15(20)8-9-19-13-6-4-5-7-14(13)22-12(2)16(19)21/h4-7,11-12,17H,8-10H2,1-3H3,(H,18,20).
What are the key properties of N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 305.38 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 120830439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).