4-[[4-(1,3-dihydroisoindol-2-yl)butanoylamino]methyl]-N-methylcyclohexane-1-carboxamide

C21H31N3O2 — CID 90653779

IUPAC4-[[4-(1,3-dihydroisoindol-2-yl)butanoylamino]methyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(CNC(=O)CCCN2Cc3ccccc3C2)CC1
InChIInChI=1S/C21H31N3O2/c1-22-21(26)17-10-8-16(9-11-17)13-23-20(25)7-4-12-24-14-18-5-2-3-6-19(18)15-24/h2-3,5-6,16-17H,4,7-15H2,1H3,(H,22,26)(H,23,25)
InChIKeyIUOPEFGNERKFPL-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.45
Rot. Bonds7

About 4-[[4-(1,3-dihydroisoindol-2-yl)butanoylamino]methyl]-N-methylcyclohexane-1-carboxamide

4-[[4-(1,3-dihydroisoindol-2-yl)butanoylamino]methyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 90653779) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 4-[[4-(1,3-dihydroisoindol-2-yl)butanoylamino]methyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(1,3-dihydroisoindol-2-yl)butanoylamino]methyl]-N-methylcyclohexane-1-carboxamide
PubChem CID90653779
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name4-[[4-(1,3-dihydroisoindol-2-yl)butanoylamino]methyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(CNC(=O)CCCN2Cc3ccccc3C2)CC1
InChIInChI=1S/C21H31N3O2/c1-22-21(26)17-10-8-16(9-11-17)13-23-20(25)7-4-12-24-14-18-5-2-3-6-19(18)15-24/h2-3,5-6,16-17H,4,7-15H2,1H3,(H,22,26)(H,23,25)
InChIKeyIUOPEFGNERKFPL-UHFFFAOYSA-N
XLogP2.45
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[4-(1,3-dihydroisoindol-2-yl)butanoylamino]methyl]-N-methylcyclohexane-1-carboxamide 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

2-[4-(1,3-dihydroisoindol-2-yl)butanoylamino]acetic acid
CID 121497297
N-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanamide
CID 154775188
N-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-(1-methylpiperidin-2-yl)propanamide
CID 72890403
1-(4-hydrazinyl-4-oxobutyl)-N-methylpiperidine-4-carboxamide
CID 63584988
2-(cyclopropylmethylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride
CID 119851340
N-(cyclopropylmethyl)-4-(methylamino)butanamide
CID 60841851
4-(1,3-dihydroisoindol-2-yl)-N-[2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]butanamide
CID 90650930
N-(cyclopropylmethyl)-3-phenylpropanamide
CID 51076426
N-[3-(1,3-dihydroisoindol-2-yl)propyl]-2-(1-ethylpiperidin-4-yl)acetamide
CID 72894922
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide
CID 119850084
4-[(pentanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 21470545
5-(1,3-dihydroisoindol-2-yl)pentanoic acid
CID 2063858

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-dihydroisoindol-2-yl)butanoylamino]methyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[4-(1,3-dihydroisoindol-2-yl)butanoylamino]methyl]-N-methylcyclohexane-1-carboxamide (CID 90653779) is 4-[[4-(1,3-dihydroisoindol-2-yl)butanoylamino]methyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[4-(1,3-dihydroisoindol-2-yl)butanoylamino]methyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[4-(1,3-dihydroisoindol-2-yl)butanoylamino]methyl]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(CNC(=O)CCCN2Cc3ccccc3C2)CC1.
What is the InChIKey of 4-[[4-(1,3-dihydroisoindol-2-yl)butanoylamino]methyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is IUOPEFGNERKFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-22-21(26)17-10-8-16(9-11-17)13-23-20(25)7-4-12-24-14-18-5-2-3-6-19(18)15-24/h2-3,5-6,16-17H,4,7-15H2,1H3,(H,22,26)(H,23,25).
What are the key properties of 4-[[4-(1,3-dihydroisoindol-2-yl)butanoylamino]methyl]-N-methylcyclohexane-1-carboxamide?
4-[[4-(1,3-dihydroisoindol-2-yl)butanoylamino]methyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-dihydroisoindol-2-yl)butanoylamino]methyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 90653779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).