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

C23H35N3O3 — CID 22513013

IUPACN-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCCC1CCCCN1CCCNC(=O)CCC(=O)N1CC(C)Oc2ccccc21
InChIInChI=1S/C23H35N3O3/c1-3-19-9-6-7-15-25(19)16-8-14-24-22(27)12-13-23(28)26-17-18(2)29-21-11-5-4-10-20(21)26/h4-5,10-11,18-19H,3,6-9,12-17H2,1-2H3,(H,24,27)
InChIKeyNTEYKFUGBCPPGP-UHFFFAOYSA-N
MW401.55 g/mol
LogP3.35
Rot. Bonds8

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

N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (PubChem CID 22513013) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
PubChem CID22513013
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC NameN-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCCC1CCCCN1CCCNC(=O)CCC(=O)N1CC(C)Oc2ccccc21
InChIInChI=1S/C23H35N3O3/c1-3-19-9-6-7-15-25(19)16-8-14-24-22(27)12-13-23(28)26-17-18(2)29-21-11-5-4-10-20(21)26/h4-5,10-11,18-19H,3,6-9,12-17H2,1-2H3,(H,24,27)
InChIKeyNTEYKFUGBCPPGP-UHFFFAOYSA-N
XLogP3.35
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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

N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22513020
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-[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-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide
CID 125053056
N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-2-(4-phenylphenyl)acetamide
CID 100516526
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512875
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(4-fluorophenyl)acetamide
CID 133202306
2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 3240164
N-[4-[2-[3-(2-ethylpiperidin-1-yl)propylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 50791553
3-(3,4-dichlorophenyl)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide
CID 100596826
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
CID 43895820

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (CID 22513013) is N-[3-(2-ethylpiperidin-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-ethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is CCC1CCCCN1CCCNC(=O)CCC(=O)N1CC(C)Oc2ccccc21.
What is the InChIKey of N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The InChIKey is NTEYKFUGBCPPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-3-19-9-6-7-15-25(19)16-8-14-24-22(27)12-13-23(28)26-17-18(2)29-21-11-5-4-10-20(21)26/h4-5,10-11,18-19H,3,6-9,12-17H2,1-2H3,(H,24,27).
What are the key properties of N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
N-[3-(2-ethylpiperidin-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, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 22513013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).