N-[(2,4-dimethylphenyl)methyl]-4-[3-(2-oxooxolan-3-yl)propanoylamino]cyclohexane-1-carboxamide;formic acid

C24H34N2O6 — CID 171340051

IUPACN-[(2,4-dimethylphenyl)methyl]-4-[3-(2-oxooxolan-3-yl)propanoylamino]cyclohexane-1-carboxamide;formic acid
SMILESCc1ccc(CNC(=O)C2CCC(NC(=O)CCC3CCOC3=O)CC2)c(C)c1.O=CO
InChIInChI=1S/C23H32N2O4.CH2O2/c1-15-3-4-19(16(2)13-15)14-24-22(27)17-5-8-20(9-6-17)25-21(26)10-7-18-11-12-29-23(18)28;2-1-3/h3-4,13,17-18,20H,5-12,14H2,1-2H3,(H,24,27)(H,25,26);1H,(H,2,3)
InChIKeyDRLDKIFFZJXHHK-UHFFFAOYSA-N
MW446.54 g/mol
LogP2.64
Rot. Bonds7

About N-[(2,4-dimethylphenyl)methyl]-4-[3-(2-oxooxolan-3-yl)propanoylamino]cyclohexane-1-carboxamide;formic acid

N-[(2,4-dimethylphenyl)methyl]-4-[3-(2-oxooxolan-3-yl)propanoylamino]cyclohexane-1-carboxamide;formic acid (PubChem CID 171340051) has the molecular formula C24H34N2O6 and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methyl]-4-[3-(2-oxooxolan-3-yl)propanoylamino]cyclohexane-1-carboxamide;formic acid.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methyl]-4-[3-(2-oxooxolan-3-yl)propanoylamino]cyclohexane-1-carboxamide;formic acid
PubChem CID171340051
Molecular FormulaC24H34N2O6
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC NameN-[(2,4-dimethylphenyl)methyl]-4-[3-(2-oxooxolan-3-yl)propanoylamino]cyclohexane-1-carboxamide;formic acid
SMILESCc1ccc(CNC(=O)C2CCC(NC(=O)CCC3CCOC3=O)CC2)c(C)c1.O=CO
InChIInChI=1S/C23H32N2O4.CH2O2/c1-15-3-4-19(16(2)13-15)14-24-22(27)17-5-8-20(9-6-17)25-21(26)10-7-18-11-12-29-23(18)28;2-1-3/h3-4,13,17-18,20H,5-12,14H2,1-2H3,(H,24,27)(H,25,26);1H,(H,2,3)
InChIKeyDRLDKIFFZJXHHK-UHFFFAOYSA-N
XLogP2.64
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2,4-dimethylphenyl)methyl]-4-[3-(2-oxooxolan-3-yl)propanoylamino]cyclohexane-1-carboxamide;formic acid with MolForge

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Related Compounds

N-cyclohexyl-2-(2,4-dimethylphenyl)acetamide
CID 56922648
1-cyclopentyl-3-[(2,4-dimethylphenyl)methyl]urea
CID 47322167
4-(2,5-dimethylphenyl)-4-oxo-N-[1-[(3S)-2-oxooxolan-3-yl]piperidin-4-yl]butanamide
CID 97069729
N-(4-aminocyclohexyl)-3-(2,4-dimethylphenyl)propanamide;hydrochloride
CID 119475057
N-[(2,4-dimethylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 55583735
2-[(4-chloro-2-methylphenyl)methylamino]-N-cyclopropylacetamide
CID 113461466
2-[(2-chloro-4-methylphenyl)methylamino]-N-cyclopropylacetamide
CID 106862345
(2S,5R)-5-(aminomethyl)-N-[(2,4-dimethylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786721
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(2,4-dimethylphenyl)propanamide
CID 134047888
N-cyclopropyl-N'-(2,4-dimethylphenyl)propanediamide
CID 108941058
N-[(2,4-dimethylphenyl)methyl]-2-hydroxyacetamide
CID 82125722
ethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate
CID 60934439

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methyl]-4-[3-(2-oxooxolan-3-yl)propanoylamino]cyclohexane-1-carboxamide;formic acid?
The IUPAC name of N-[(2,4-dimethylphenyl)methyl]-4-[3-(2-oxooxolan-3-yl)propanoylamino]cyclohexane-1-carboxamide;formic acid (CID 171340051) is N-[(2,4-dimethylphenyl)methyl]-4-[3-(2-oxooxolan-3-yl)propanoylamino]cyclohexane-1-carboxamide;formic acid.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methyl]-4-[3-(2-oxooxolan-3-yl)propanoylamino]cyclohexane-1-carboxamide;formic acid?
The canonical SMILES for N-[(2,4-dimethylphenyl)methyl]-4-[3-(2-oxooxolan-3-yl)propanoylamino]cyclohexane-1-carboxamide;formic acid is Cc1ccc(CNC(=O)C2CCC(NC(=O)CCC3CCOC3=O)CC2)c(C)c1.O=CO.
What is the InChIKey of N-[(2,4-dimethylphenyl)methyl]-4-[3-(2-oxooxolan-3-yl)propanoylamino]cyclohexane-1-carboxamide;formic acid?
The InChIKey is DRLDKIFFZJXHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4.CH2O2/c1-15-3-4-19(16(2)13-15)14-24-22(27)17-5-8-20(9-6-17)25-21(26)10-7-18-11-12-29-23(18)28;2-1-3/h3-4,13,17-18,20H,5-12,14H2,1-2H3,(H,24,27)(H,25,26);1H,(H,2,3).
What are the key properties of N-[(2,4-dimethylphenyl)methyl]-4-[3-(2-oxooxolan-3-yl)propanoylamino]cyclohexane-1-carboxamide;formic acid?
N-[(2,4-dimethylphenyl)methyl]-4-[3-(2-oxooxolan-3-yl)propanoylamino]cyclohexane-1-carboxamide;formic acid has a molecular weight of 446.54 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methyl]-4-[3-(2-oxooxolan-3-yl)propanoylamino]cyclohexane-1-carboxamide;formic acid is sourced from PubChem (CID 171340051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).