4-[(2S)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]butanamide

C26H40N4O3 — CID 92678832

IUPAC4-[(2S)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]butanamide
SMILESC[C@H]1CN(C(=O)CCC(=O)NCCCN2CCC(N3CCCCC3)CC2)c2ccccc2O1
InChIInChI=1S/C26H40N4O3/c1-21-20-30(23-8-3-4-9-24(23)33-21)26(32)11-10-25(31)27-14-7-15-28-18-12-22(13-19-28)29-16-5-2-6-17-29/h3-4,8-9,21-22H,2,5-7,10-20H2,1H3,(H,27,31)/t21-/m0/s1
InChIKeyLBYJHJSKDFDTQH-NRFANRHFSA-N
MW456.63 g/mol
LogP3.04
Rot. Bonds8

About 4-[(2S)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]butanamide

4-[(2S)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]butanamide (PubChem CID 92678832) has the molecular formula C26H40N4O3 and a molecular weight of 456.63 g/mol. Its IUPAC name is 4-[(2S)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]butanamide.

Molecular Properties

Compound Name4-[(2S)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]butanamide
PubChem CID92678832
Molecular FormulaC26H40N4O3
Molecular Weight456.63 g/mol
Exact Mass456.31
IUPAC Name4-[(2S)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]butanamide
SMILESC[C@H]1CN(C(=O)CCC(=O)NCCCN2CCC(N3CCCCC3)CC2)c2ccccc2O1
InChIInChI=1S/C26H40N4O3/c1-21-20-30(23-8-3-4-9-24(23)33-21)26(32)11-10-25(31)27-14-7-15-28-18-12-22(13-19-28)29-16-5-2-6-17-29/h3-4,8-9,21-22H,2,5-7,10-20H2,1H3,(H,27,31)/t21-/m0/s1
InChIKeyLBYJHJSKDFDTQH-NRFANRHFSA-N
XLogP3.04
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2S)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512875
4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-(3-piperidin-1-ylpropyl)butanamide
CID 20943474
4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22513005
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
1-phenyl-5-(4-piperidin-1-ylpiperidin-1-yl)pentan-1-one
CID 69351372
(2S)-N-[3-(azepan-1-yl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30382796

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]butanamide?
The IUPAC name of 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) is 4-[(2S)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]butanamide.
What is the SMILES notation for 4-[(2S)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]butanamide?
The canonical SMILES for 4-[(2S)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]butanamide is C[C@H]1CN(C(=O)CCC(=O)NCCCN2CCC(N3CCCCC3)CC2)c2ccccc2O1.
What is the InChIKey of 4-[(2S)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]butanamide?
The InChIKey is LBYJHJSKDFDTQH-NRFANRHFSA-N. The full InChI is InChI=1S/C26H40N4O3/c1-21-20-30(23-8-3-4-9-24(23)33-21)26(32)11-10-25(31)27-14-7-15-28-18-12-22(13-19-28)29-16-5-2-6-17-29/h3-4,8-9,21-22H,2,5-7,10-20H2,1H3,(H,27,31)/t21-/m0/s1.
What are the key properties of 4-[(2S)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]butanamide?
4-[(2S)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]butanamide has a molecular weight of 456.63 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]butanamide is sourced from PubChem (CID 92678832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).