N-methyl-4-[(E)-3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-1-enyl]benzamide

C23H24N2O4 — CID 46604225

IUPACN-methyl-4-[(E)-3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)cc1
InChIInChI=1S/C23H24N2O4/c1-24-22(27)17-8-5-16(6-9-17)7-12-21(26)25-18-10-11-19-20(15-18)29-23(28-19)13-3-2-4-14-23/h5-12,15H,2-4,13-14H2,1H3,(H,24,27)(H,25,26)/b12-7+
InChIKeyXHSCCPZRPRUGBO-KPKJPENVSA-N
MW392.46 g/mol
LogP4.13
Rot. Bonds4

About N-methyl-4-[(E)-3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-1-enyl]benzamide

N-methyl-4-[(E)-3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-1-enyl]benzamide (PubChem CID 46604225) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-methyl-4-[(E)-3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-1-enyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(E)-3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-1-enyl]benzamide
PubChem CID46604225
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC NameN-methyl-4-[(E)-3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)cc1
InChIInChI=1S/C23H24N2O4/c1-24-22(27)17-8-5-16(6-9-17)7-12-21(26)25-18-10-11-19-20(15-18)29-23(28-19)13-3-2-4-14-23/h5-12,15H,2-4,13-14H2,1H3,(H,24,27)(H,25,26)/b12-7+
InChIKeyXHSCCPZRPRUGBO-KPKJPENVSA-N
XLogP4.13
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(methylsulfamoyl)phenyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylprop-2-enamide
CID 34403875
4-[(E)-3-(4-acetamidoanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040656
N-methyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 9164572
4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46557826
3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26173901
4-(dimethylsulfamoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26173914
6-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide
CID 51333086
3-fluoro-4-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26707616
4-fluoro-N-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl]benzamide
CID 24647250
N-methyl-4-[(E)-3-[3-(morpholine-4-carbonyl)anilino]-3-oxoprop-1-enyl]benzamide
CID 55797078
methyl 1-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
CID 134003396
4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55558580

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-1-enyl]benzamide?
The IUPAC name of N-methyl-4-[(E)-3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-1-enyl]benzamide (CID 46604225) is N-methyl-4-[(E)-3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-1-enyl]benzamide.
What is the SMILES notation for N-methyl-4-[(E)-3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-1-enyl]benzamide?
The canonical SMILES for N-methyl-4-[(E)-3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-1-enyl]benzamide is CNC(=O)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)cc1.
What is the InChIKey of N-methyl-4-[(E)-3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-1-enyl]benzamide?
The InChIKey is XHSCCPZRPRUGBO-KPKJPENVSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-24-22(27)17-8-5-16(6-9-17)7-12-21(26)25-18-10-11-19-20(15-18)29-23(28-19)13-3-2-4-14-23/h5-12,15H,2-4,13-14H2,1H3,(H,24,27)(H,25,26)/b12-7+.
What are the key properties of N-methyl-4-[(E)-3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-1-enyl]benzamide?
N-methyl-4-[(E)-3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-1-enyl]benzamide has a molecular weight of 392.46 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(E)-3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)prop-1-enyl]benzamide is sourced from PubChem (CID 46604225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).