methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]but-2-enoate

C33H38N2O3 — CID 126717096

IUPACmethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C33H38N2O3/c1-24(21-32(36)38-4)29-11-8-12-31(22-29)35(33(37)28-9-6-5-7-10-28)23-25-13-15-26(16-14-25)27-17-19-30(20-18-27)34(2)3/h8,11-22,28H,5-7,9-10,23H2,1-4H3/b24-21+
InChIKeyUOJDSHUIJOGWAE-DARPEHSRSA-N
MW510.68 g/mol
LogP7.11
Rot. Bonds8

About methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]but-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]but-2-enoate (PubChem CID 126717096) has the molecular formula C33H38N2O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]but-2-enoate
PubChem CID126717096
Molecular FormulaC33H38N2O3
Molecular Weight510.68 g/mol
Exact Mass510.29
IUPAC Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C33H38N2O3/c1-24(21-32(36)38-4)29-11-8-12-31(22-29)35(33(37)28-9-6-5-7-10-28)23-25-13-15-26(16-14-25)27-17-19-30(20-18-27)34(2)3/h8,11-22,28H,5-7,9-10,23H2,1-4H3/b24-21+
InChIKeyUOJDSHUIJOGWAE-DARPEHSRSA-N
XLogP7.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]but-2-enoate with MolForge

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Related Compounds

methyl 3-[2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-2-oxoethyl]benzoate
CID 153004400
N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxoprop-1-enyl]phenyl]cyclohexanecarboxamide;methoxymethane
CID 144922429
methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717027
N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[methyl(propyl)amino]phenyl]cyclohexanecarboxamide
CID 145278184
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717139
methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate
CID 118367920
2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-N-methylanilino]acetic acid
CID 126696420
methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717157
methyl (E)-3-[3-[(4-aminocyclohexanecarbonyl)-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 135310506
2-(dimethylamino)ethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 135310315
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)-1-bicyclo[3.1.1]hept-4-enyl]methyl]amino]phenyl]but-2-enoate
CID 167153694
methyl 8-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]naphthalene-2-carboxylate
CID 126718550

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]but-2-enoate?
The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]but-2-enoate (CID 126717096) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]but-2-enoate is COC(=O)/C=C(\C)c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]but-2-enoate?
The InChIKey is UOJDSHUIJOGWAE-DARPEHSRSA-N. The full InChI is InChI=1S/C33H38N2O3/c1-24(21-32(36)38-4)29-11-8-12-31(22-29)35(33(37)28-9-6-5-7-10-28)23-25-13-15-26(16-14-25)27-17-19-30(20-18-27)34(2)3/h8,11-22,28H,5-7,9-10,23H2,1-4H3/b24-21+.
What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]but-2-enoate?
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]but-2-enoate has a molecular weight of 510.68 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]but-2-enoate is sourced from PubChem (CID 126717096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).