methyl (E)-3-[3-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]prop-2-enoate

C31H41NO4 — CID 126715235

IUPACmethyl (E)-3-[3-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(CC2CCC(c3ccc(OC)c(C)c3)CC2)C(=O)CC(C)(C)C)c1
InChIInChI=1S/C31H41NO4/c1-22-18-26(15-16-28(22)35-5)25-13-10-24(11-14-25)21-32(29(33)20-31(2,3)4)27-9-7-8-23(19-27)12-17-30(34)36-6/h7-9,12,15-19,24-25H,10-11,13-14,20-21H2,1-6H3/b17-12+
InChIKeyUARXHUAPQOTOCE-SFQUDFHCSA-N
MW491.67 g/mol
LogP6.93
Rot. Bonds8

About methyl (E)-3-[3-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 126715235) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is methyl (E)-3-[3-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]prop-2-enoate
PubChem CID126715235
Molecular FormulaC31H41NO4
Molecular Weight491.67 g/mol
Exact Mass491.30
IUPAC Namemethyl (E)-3-[3-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(CC2CCC(c3ccc(OC)c(C)c3)CC2)C(=O)CC(C)(C)C)c1
InChIInChI=1S/C31H41NO4/c1-22-18-26(15-16-28(22)35-5)25-13-10-24(11-14-25)21-32(29(33)20-31(2,3)4)27-9-7-8-23(19-27)12-17-30(34)36-6/h7-9,12,15-19,24-25H,10-11,13-14,20-21H2,1-6H3/b17-12+
InChIKeyUARXHUAPQOTOCE-SFQUDFHCSA-N
XLogP6.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 56.93
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-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]prop-2-enoate with MolForge

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Related Compounds

propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate
CID 126718557
4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[(E)-1-[methyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]cyclohexane-1-carboxamide
CID 146550313
[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-methylcarbamate
CID 135330226
4-[tert-butyl(dimethyl)silyl]oxy-N-[3-(3-cyclopropyl-1,2-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
CID 142430660
4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 135330456
(E)-3-[3-[[1-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 126697820
4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 146510645
4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(2-oxo-3H-1,3-thiazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 135329564
4-[tert-butyl(dimethyl)silyl]oxy-N-[3-[5-(dimethylamino)-2-pyridinyl]phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
CID 142430704
[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid
CID 135330463
N-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
CID 135330610
N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide;N-methylethenamine;molecular hydrogen
CID 142431005

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]prop-2-enoate (CID 126715235) is methyl (E)-3-[3-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(CC2CCC(c3ccc(OC)c(C)c3)CC2)C(=O)CC(C)(C)C)c1.
What is the InChIKey of methyl (E)-3-[3-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is UARXHUAPQOTOCE-SFQUDFHCSA-N. The full InChI is InChI=1S/C31H41NO4/c1-22-18-26(15-16-28(22)35-5)25-13-10-24(11-14-25)21-32(29(33)20-31(2,3)4)27-9-7-8-23(19-27)12-17-30(34)36-6/h7-9,12,15-19,24-25H,10-11,13-14,20-21H2,1-6H3/b17-12+.
What are the key properties of methyl (E)-3-[3-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 491.67 g/mol, XLogP of 6.93, 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-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 126715235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).