methyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate

C25H30N2O4 — CID 138465550

IUPACmethyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1cccc(/C=C\CCCC(=O)N(C)C)c1
InChIInChI=1S/C25H30N2O4/c1-27(2)23(28)16-9-5-8-11-19-14-10-15-21(17-19)24(29)26-22(25(30)31-3)18-20-12-6-4-7-13-20/h4,6-8,10-15,17,22H,5,9,16,18H2,1-3H3,(H,26,29)/b11-8-
InChIKeyCXKISOCPYNLESO-FLIBITNWSA-N
MW422.53 g/mol
LogP3.47
Rot. Bonds10

About methyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate

methyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate (PubChem CID 138465550) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate
PubChem CID138465550
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Namemethyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1cccc(/C=C\CCCC(=O)N(C)C)c1
InChIInChI=1S/C25H30N2O4/c1-27(2)23(28)16-9-5-8-11-19-14-10-15-21(17-19)24(29)26-22(25(30)31-3)18-20-12-6-4-7-13-20/h4,6-8,10-15,17,22H,5,9,16,18H2,1-3H3,(H,26,29)/b11-8-
InChIKeyCXKISOCPYNLESO-FLIBITNWSA-N
XLogP3.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane
CID 159055719
(3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid
CID 163699083
2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid
CID 118144306
(Z)-6-(3-acetylphenyl)-N,N-dimethylhex-5-enamide
CID 138465388
3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-oxoethyl)benzamide
CID 145136932
(2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid
CID 138465428
methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate
CID 8010917
methyl 2-[(3-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531470
2-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]imino-3-phenylpropanoic acid
CID 134469981
methyl (2R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-3-phenylpropanoate
CID 2537053
(Z)-6-(3-formylphenyl)-N,N-dimethylhex-5-enamide
CID 138465597
3-[(Z)-6-amino-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide
CID 23730081

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate (CID 138465550) is methyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)c1cccc(/C=C\CCCC(=O)N(C)C)c1.
What is the InChIKey of methyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate?
The InChIKey is CXKISOCPYNLESO-FLIBITNWSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-27(2)23(28)16-9-5-8-11-19-14-10-15-21(17-19)24(29)26-22(25(30)31-3)18-20-12-6-4-7-13-20/h4,6-8,10-15,17,22H,5,9,16,18H2,1-3H3,(H,26,29)/b11-8-.
What are the key properties of methyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate?
methyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate has a molecular weight of 422.53 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 138465550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).