N-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C22H22N2O5 — CID 1308779

IUPACN-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccc3c(c2)OCO3)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H22N2O5/c1-15-2-5-17(6-3-15)21(25)23-18(22(26)24-8-10-27-11-9-24)12-16-4-7-19-20(13-16)29-14-28-19/h2-7,12-13H,8-11,14H2,1H3,(H,23,25)
InChIKeyVZVLZQDQKMFKCL-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.35
Rot. Bonds4

About N-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 1308779) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID1308779
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccc3c(c2)OCO3)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H22N2O5/c1-15-2-5-17(6-3-15)21(25)23-18(22(26)24-8-10-27-11-9-24)12-16-4-7-19-20(13-16)29-14-28-19/h2-7,12-13H,8-11,14H2,1H3,(H,23,25)
InChIKeyVZVLZQDQKMFKCL-UHFFFAOYSA-N
XLogP2.35
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3114615
4-methyl-N-[(Z)-3-morpholin-4-yl-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22301441
(2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 92650760
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide
CID 5448139
(Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid
CID 5399941
N-[1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 1324039
(2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2186041
(2S)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 27026267
N-[(Z)-1-(3-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide
CID 46861054
(E)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoate
CID 2287363
(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-morpholin-4-ylpenta-2,4-dien-1-one
CID 11956725
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6019913

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 1308779) is N-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=Cc2ccc3c(c2)OCO3)C(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is VZVLZQDQKMFKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-15-2-5-17(6-3-15)21(25)23-18(22(26)24-8-10-27-11-9-24)12-16-4-7-19-20(13-16)29-14-28-19/h2-7,12-13H,8-11,14H2,1H3,(H,23,25).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 394.43 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 1308779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).