methyl 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]pent-4-enoate

C26H32N2O4 — CID 154683788

IUPACmethyl 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]pent-4-enoate
SMILESC=C(CCC(=O)OC)CN(C(=O)C1CCCCC1)c1cccc(-c2ccnc(OC)c2)c1
InChIInChI=1S/C26H32N2O4/c1-19(12-13-25(29)32-3)18-28(26(30)20-8-5-4-6-9-20)23-11-7-10-21(16-23)22-14-15-27-24(17-22)31-2/h7,10-11,14-17,20H,1,4-6,8-9,12-13,18H2,2-3H3
InChIKeyKUVRSPFTGMJFPF-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.18
Rot. Bonds9

About methyl 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]pent-4-enoate

methyl 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]pent-4-enoate (PubChem CID 154683788) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is methyl 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]pent-4-enoate
PubChem CID154683788
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Namemethyl 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]pent-4-enoate
SMILESC=C(CCC(=O)OC)CN(C(=O)C1CCCCC1)c1cccc(-c2ccnc(OC)c2)c1
InChIInChI=1S/C26H32N2O4/c1-19(12-13-25(29)32-3)18-28(26(30)20-8-5-4-6-9-20)23-11-7-10-21(16-23)22-14-15-27-24(17-22)31-2/h7,10-11,14-17,20H,1,4-6,8-9,12-13,18H2,2-3H3
InChIKeyKUVRSPFTGMJFPF-UHFFFAOYSA-N
XLogP5.18
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]pent-4-enoate with MolForge

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Related Compounds

4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]-N-cyclopropylbicyclo[2.2.1]heptane-1-carboxamide
CID 155063218
3,3-difluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclobutane-1-carboxamide
CID 154683326
N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-(5-methoxy-3-pyridinyl)phenyl]cyclohexanecarboxamide
CID 126696428
N-ethyl-N-(3-methylphenyl)cyclohexanecarboxamide
CID 533210
N-cyclohexyl-2-methoxypyridine-4-carboxamide
CID 110848962
3-fluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[5-(2-methyl-4-pyridinyl)pentyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 154682920
N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexanecarboxamide
CID 155119951
methyl 4-cyclooctyl-4-oxobutanoate
CID 155214467
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 157485393
N-(3-aminopropyl)-N-(3-methylphenyl)cyclohexanecarboxamide
CID 28766909
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717139
4-(2,6-dichlorophenyl)-2-methoxypyridine
CID 118852441

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]pent-4-enoate?
The IUPAC name of methyl 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]pent-4-enoate (CID 154683788) is methyl 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]pent-4-enoate.
What is the SMILES notation for methyl 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]pent-4-enoate?
The canonical SMILES for methyl 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]pent-4-enoate is C=C(CCC(=O)OC)CN(C(=O)C1CCCCC1)c1cccc(-c2ccnc(OC)c2)c1.
What is the InChIKey of methyl 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]pent-4-enoate?
The InChIKey is KUVRSPFTGMJFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-19(12-13-25(29)32-3)18-28(26(30)20-8-5-4-6-9-20)23-11-7-10-21(16-23)22-14-15-27-24(17-22)31-2/h7,10-11,14-17,20H,1,4-6,8-9,12-13,18H2,2-3H3.
What are the key properties of methyl 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]pent-4-enoate?
methyl 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]pent-4-enoate has a molecular weight of 436.55 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]pent-4-enoate is sourced from PubChem (CID 154683788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).