N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

C23H35N3O3 — CID 22513020

IUPACN-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCC1CN(C(=O)CCC(=O)NCCCN2C(C)CCCC2C)c2ccccc2O1
InChIInChI=1S/C23H35N3O3/c1-17-8-6-9-18(2)25(17)15-7-14-24-22(27)12-13-23(28)26-16-19(3)29-21-11-5-4-10-20(21)26/h4-5,10-11,17-19H,6-9,12-16H2,1-3H3,(H,24,27)
InChIKeyYTEQOHXBFOSWQV-UHFFFAOYSA-N
MW401.55 g/mol
LogP3.35
Rot. Bonds7

About N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (PubChem CID 22513020) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
PubChem CID22513020
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC NameN-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCC1CN(C(=O)CCC(=O)NCCCN2C(C)CCCC2C)c2ccccc2O1
InChIInChI=1S/C23H35N3O3/c1-17-8-6-9-18(2)25(17)15-7-14-24-22(27)12-13-23(28)26-16-19(3)29-21-11-5-4-10-20(21)26/h4-5,10-11,17-19H,6-9,12-16H2,1-3H3,(H,24,27)
InChIKeyYTEQOHXBFOSWQV-UHFFFAOYSA-N
XLogP3.35
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]butanamide
CID 92678832
N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22513013
N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
CID 92678835
4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22513005
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512875
2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880552
N-(3-amino-3-oxopropyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 75424854
N-[1-(1-adamantyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 46271343
N-[(1S)-1-(1-adamantyl)ethyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
CID 92678821
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-2,2-bis(9H-xanthen-9-yl)acetamide
CID 10438033
3,3,3-trifluoro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 166201745
4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-(3-piperidin-1-ylpropyl)butanamide
CID 20943474

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (CID 22513020) is N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is CC1CN(C(=O)CCC(=O)NCCCN2C(C)CCCC2C)c2ccccc2O1.
What is the InChIKey of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The InChIKey is YTEQOHXBFOSWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-17-8-6-9-18(2)25(17)15-7-14-24-22(27)12-13-23(28)26-16-19(3)29-21-11-5-4-10-20(21)26/h4-5,10-11,17-19H,6-9,12-16H2,1-3H3,(H,24,27).
What are the key properties of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide has a molecular weight of 401.55 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 22513020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).