(3E)-3-[[[5-(4-chlorophenyl)-2-ethyl-5-oxopentyl]-methylamino]methylidene]-2-ethyl-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide

C28H37ClN2O3 — CID 144747673

IUPAC(3E)-3-[[[5-(4-chlorophenyl)-2-ethyl-5-oxopentyl]-methylamino]methylidene]-2-ethyl-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOC)c(CC)/c1=C/N(C)CC(CC)CCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H37ClN2O3/c1-6-21(9-15-27(32)22-10-12-23(29)13-11-22)18-31(4)19-26-20(3)8-14-25(24(26)7-2)28(33)30-16-17-34-5/h8,10-14,19,21H,3,6-7,9,15-18H2,1-2,4-5H3,(H,30,33)/b26-19+
InChIKeyQHIRLHGYJHIILA-LGUFXXKBSA-N
MW485.07 g/mol
LogP4.05
Rot. Bonds13

About (3E)-3-[[[5-(4-chlorophenyl)-2-ethyl-5-oxopentyl]-methylamino]methylidene]-2-ethyl-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide

(3E)-3-[[[5-(4-chlorophenyl)-2-ethyl-5-oxopentyl]-methylamino]methylidene]-2-ethyl-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747673) has the molecular formula C28H37ClN2O3 and a molecular weight of 485.07 g/mol. Its IUPAC name is (3E)-3-[[[5-(4-chlorophenyl)-2-ethyl-5-oxopentyl]-methylamino]methylidene]-2-ethyl-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3E)-3-[[[5-(4-chlorophenyl)-2-ethyl-5-oxopentyl]-methylamino]methylidene]-2-ethyl-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
PubChem CID144747673
Molecular FormulaC28H37ClN2O3
Molecular Weight485.07 g/mol
Exact Mass484.25
IUPAC Name(3E)-3-[[[5-(4-chlorophenyl)-2-ethyl-5-oxopentyl]-methylamino]methylidene]-2-ethyl-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOC)c(CC)/c1=C/N(C)CC(CC)CCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H37ClN2O3/c1-6-21(9-15-27(32)22-10-12-23(29)13-11-22)18-31(4)19-26-20(3)8-14-25(24(26)7-2)28(33)30-16-17-34-5/h8,10-14,19,21H,3,6-7,9,15-18H2,1-2,4-5H3,(H,30,33)/b26-19+
InChIKeyQHIRLHGYJHIILA-LGUFXXKBSA-N
XLogP4.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.07
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E)-3-[[[5-(4-chlorophenyl)-2-ethyl-5-oxopentyl]-methylamino]methylidene]-2-ethyl-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide with MolForge

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Related Compounds

(3E)-2-ethyl-3-[[[2-ethyl-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747384
(3E)-2-ethyl-3-[[[2-ethyl-5-(5-fluoro-1-methylindol-2-yl)-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747659
(3Z)-3-[[[2-ethyl-5-[4-(4-fluorophenyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747303
(3E)-3-[[[6-(4-chlorophenyl)-6-oxo-2-propylhexyl]-methylamino]methylidene]-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747361
(3E)-3-[[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-propylhept-6-enyl]-methylamino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747496
(3E)-N-(1,4-dioxan-2-ylmethyl)-2-ethyl-3-[[[6-[4-(4-fluorophenyl)phenyl]-6-oxo-2-propylhexyl]-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747573
4-chloro-N-(2-methoxyethyl)benzamide
CID 3457742
(3E)-2-ethyl-N-(2-methoxyethyl)-3-[[[1-(6-methoxy-1-methylindole-2-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747649
4-chloro-N-[3-[methoxy(methyl)amino]-3-oxopropyl]benzamide
CID 18283094
1-(4-chlorophenyl)-3-[3-methoxypropyl(methyl)amino]propan-1-one
CID 63010086
2-bromo-4-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide
CID 103764472
1-N-[(2,6-dichlorophenyl)methyl]-2-formyl-4-N-(2-methoxyethyl)-1-N-methylbenzene-1,4-dicarboxamide
CID 145278728

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[[5-(4-chlorophenyl)-2-ethyl-5-oxopentyl]-methylamino]methylidene]-2-ethyl-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3E)-3-[[[5-(4-chlorophenyl)-2-ethyl-5-oxopentyl]-methylamino]methylidene]-2-ethyl-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide (CID 144747673) is (3E)-3-[[[5-(4-chlorophenyl)-2-ethyl-5-oxopentyl]-methylamino]methylidene]-2-ethyl-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3E)-3-[[[5-(4-chlorophenyl)-2-ethyl-5-oxopentyl]-methylamino]methylidene]-2-ethyl-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3E)-3-[[[5-(4-chlorophenyl)-2-ethyl-5-oxopentyl]-methylamino]methylidene]-2-ethyl-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCCOC)c(CC)/c1=C/N(C)CC(CC)CCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of (3E)-3-[[[5-(4-chlorophenyl)-2-ethyl-5-oxopentyl]-methylamino]methylidene]-2-ethyl-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The InChIKey is QHIRLHGYJHIILA-LGUFXXKBSA-N. The full InChI is InChI=1S/C28H37ClN2O3/c1-6-21(9-15-27(32)22-10-12-23(29)13-11-22)18-31(4)19-26-20(3)8-14-25(24(26)7-2)28(33)30-16-17-34-5/h8,10-14,19,21H,3,6-7,9,15-18H2,1-2,4-5H3,(H,30,33)/b26-19+.
What are the key properties of (3E)-3-[[[5-(4-chlorophenyl)-2-ethyl-5-oxopentyl]-methylamino]methylidene]-2-ethyl-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
(3E)-3-[[[5-(4-chlorophenyl)-2-ethyl-5-oxopentyl]-methylamino]methylidene]-2-ethyl-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide has a molecular weight of 485.07 g/mol, XLogP of 4.05, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[[5-(4-chlorophenyl)-2-ethyl-5-oxopentyl]-methylamino]methylidene]-2-ethyl-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).