4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3-methylbenzamide

C17H25N3O — CID 114480105

IUPAC4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1CNC1CCN2CCCCC12
InChIInChI=1S/C17H25N3O/c1-12-10-13(17(18)21)5-6-14(12)11-19-15-7-9-20-8-3-2-4-16(15)20/h5-6,10,15-16,19H,2-4,7-9,11H2,1H3,(H2,18,21)
InChIKeyKMUNEHLERYMUON-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.81
Rot. Bonds4

About 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3-methylbenzamide

4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3-methylbenzamide (PubChem CID 114480105) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3-methylbenzamide
PubChem CID114480105
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1CNC1CCN2CCCCC12
InChIInChI=1S/C17H25N3O/c1-12-10-13(17(18)21)5-6-14(12)11-19-15-7-9-20-8-3-2-4-16(15)20/h5-6,10,15-16,19H,2-4,7-9,11H2,1H3,(H2,18,21)
InChIKeyKMUNEHLERYMUON-UHFFFAOYSA-N
XLogP1.81
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3-methylbenzamide 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

4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-3-methylbenzamide
CID 114503397
4-[[(3-hydroxycyclobutyl)amino]methyl]-3-methylbenzamide
CID 114480489
(1S,8aR)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 96932938
4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103246654
4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzene-1,2,3-triol
CID 103953182
5-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]thiophene-3-carboxamide
CID 79614194
3-chloro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667217
3-methyl-4-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzamide
CID 114480710
3-fluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032625
3-methyl-4-[[(2-methylcyclohexyl)methylamino]methyl]benzamide
CID 114480123
4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzamide
CID 114480409
2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-4-methoxyphenol
CID 43694220

Frequently Asked Questions

What is the IUPAC name of 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3-methylbenzamide?
The IUPAC name of 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3-methylbenzamide (CID 114480105) is 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3-methylbenzamide.
What is the SMILES notation for 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3-methylbenzamide?
The canonical SMILES for 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3-methylbenzamide is Cc1cc(C(N)=O)ccc1CNC1CCN2CCCCC12.
What is the InChIKey of 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3-methylbenzamide?
The InChIKey is KMUNEHLERYMUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-12-10-13(17(18)21)5-6-14(12)11-19-15-7-9-20-8-3-2-4-16(15)20/h5-6,10,15-16,19H,2-4,7-9,11H2,1H3,(H2,18,21).
What are the key properties of 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3-methylbenzamide?
4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3-methylbenzamide has a molecular weight of 287.41 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3-methylbenzamide is sourced from PubChem (CID 114480105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).