N-methyl-4-[3-oxo-3-[[3-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide

C22H26N2O3 — CID 76863711

IUPACN-methyl-4-[3-oxo-3-[[3-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(C=CC(=O)NCc2cccc(COC(C)C)c2)cc1
InChIInChI=1S/C22H26N2O3/c1-16(2)27-15-19-6-4-5-18(13-19)14-24-21(25)12-9-17-7-10-20(11-8-17)22(26)23-3/h4-13,16H,14-15H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyGNXYJEZKBLMPAY-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.30
Rot. Bonds8

About N-methyl-4-[3-oxo-3-[[3-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide

N-methyl-4-[3-oxo-3-[[3-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide (PubChem CID 76863711) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is N-methyl-4-[3-oxo-3-[[3-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[3-oxo-3-[[3-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide
PubChem CID76863711
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC NameN-methyl-4-[3-oxo-3-[[3-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(C=CC(=O)NCc2cccc(COC(C)C)c2)cc1
InChIInChI=1S/C22H26N2O3/c1-16(2)27-15-19-6-4-5-18(13-19)14-24-21(25)12-9-17-7-10-20(11-8-17)22(26)23-3/h4-13,16H,14-15H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyGNXYJEZKBLMPAY-UHFFFAOYSA-N
XLogP3.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[3-oxo-3-[[4-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide
CID 76863712
4-[(E)-3-[(3,5-dimethoxyphenyl)methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46590046
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide
CID 55748178
3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377
(E)-3-(4-fluorophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]prop-2-enamide
CID 99996359
N-(2-amino-2-oxoethyl)-4-[[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]benzamide
CID 46494292
N-methyl-4-[3-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methylamino]-3-oxoprop-1-enyl]benzamide
CID 55888484
3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767687
4-[(E)-3-[(6-methoxy-3-pyridinyl)methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 51076627
4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134034315
N-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 134007409
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide
CID 94201750

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-oxo-3-[[3-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide?
The IUPAC name of N-methyl-4-[3-oxo-3-[[3-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide (CID 76863711) is N-methyl-4-[3-oxo-3-[[3-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide.
What is the SMILES notation for N-methyl-4-[3-oxo-3-[[3-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide?
The canonical SMILES for N-methyl-4-[3-oxo-3-[[3-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide is CNC(=O)c1ccc(C=CC(=O)NCc2cccc(COC(C)C)c2)cc1.
What is the InChIKey of N-methyl-4-[3-oxo-3-[[3-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide?
The InChIKey is GNXYJEZKBLMPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-16(2)27-15-19-6-4-5-18(13-19)14-24-21(25)12-9-17-7-10-20(11-8-17)22(26)23-3/h4-13,16H,14-15H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of N-methyl-4-[3-oxo-3-[[3-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide?
N-methyl-4-[3-oxo-3-[[3-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide has a molecular weight of 366.46 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-oxo-3-[[3-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide is sourced from PubChem (CID 76863711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).