4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide

C25H30ClN3O5 — CID 2891740

IUPAC4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)NCCCN2CCOCC2)cc1OC
InChIInChI=1S/C25H30ClN3O5/c1-32-22-9-4-18(17-23(22)33-2)16-21(28-24(30)19-5-7-20(26)8-6-19)25(31)27-10-3-11-29-12-14-34-15-13-29/h4-9,16-17H,3,10-15H2,1-2H3,(H,27,31)(H,28,30)/b21-16-
InChIKeyLGCHMDOMYNMEGS-PGMHBOJBSA-N
MW487.98 g/mol
LogP2.97
Rot. Bonds10

About 4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide

4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2891740) has the molecular formula C25H30ClN3O5 and a molecular weight of 487.98 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID2891740
Molecular FormulaC25H30ClN3O5
Molecular Weight487.98 g/mol
Exact Mass487.19
IUPAC Name4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)NCCCN2CCOCC2)cc1OC
InChIInChI=1S/C25H30ClN3O5/c1-32-22-9-4-18(17-23(22)33-2)16-21(28-24(30)19-5-7-20(26)8-6-19)25(31)27-10-3-11-29-12-14-34-15-13-29/h4-9,16-17H,3,10-15H2,1-2H3,(H,27,31)(H,28,30)/b21-16-
InChIKeyLGCHMDOMYNMEGS-PGMHBOJBSA-N
XLogP2.97
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.98
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 2891740) is 4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)NCCCN2CCOCC2)cc1OC.
What is the InChIKey of 4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is LGCHMDOMYNMEGS-PGMHBOJBSA-N. The full InChI is InChI=1S/C25H30ClN3O5/c1-32-22-9-4-18(17-23(22)33-2)16-21(28-24(30)19-5-7-20(26)8-6-19)25(31)27-10-3-11-29-12-14-34-15-13-29/h4-9,16-17H,3,10-15H2,1-2H3,(H,27,31)(H,28,30)/b21-16-.
What are the key properties of 4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide?
4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 487.98 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2891740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).