(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

C31H41ClN2O4 — CID 144747361

IUPAC(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
SMILESC=c1ccc(C(=O)NCC2COCCO2)c(C)/c1=C/N(C)CC(CCC)CCCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H41ClN2O4/c1-5-7-24(8-6-9-30(35)25-11-13-26(32)14-12-25)19-34(4)20-29-22(2)10-15-28(23(29)3)31(36)33-18-27-21-37-16-17-38-27/h10-15,20,24,27H,2,5-9,16-19,21H2,1,3-4H3,(H,33,36)/b29-20+
InChIKeyYQIXRLXTQFRPHE-ZTKZIYFRSA-N
MW541.13 g/mol
LogP4.34
Rot. Bonds13

About (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

(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 (PubChem CID 144747361) has the molecular formula C31H41ClN2O4 and a molecular weight of 541.13 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144747361
Molecular FormulaC31H41ClN2O4
Molecular Weight541.13 g/mol
Exact Mass540.28
IUPAC Name(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
SMILESC=c1ccc(C(=O)NCC2COCCO2)c(C)/c1=C/N(C)CC(CCC)CCCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H41ClN2O4/c1-5-7-24(8-6-9-30(35)25-11-13-26(32)14-12-25)19-34(4)20-29-22(2)10-15-28(23(29)3)31(36)33-18-27-21-37-16-17-38-27/h10-15,20,24,27H,2,5-9,16-19,21H2,1,3-4H3,(H,33,36)/b29-20+
InChIKeyYQIXRLXTQFRPHE-ZTKZIYFRSA-N
XLogP4.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.13
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
4-chloro-N-(1,4-dioxan-2-ylmethyl)-2-hydroxybenzamide
CID 54908530
N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide
CID 82829560
N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane
CID 178150014
2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123810987
3-chloro-N-(1,4-dioxan-2-ylmethyl)-6-(propylamino)pyridine-2-carboxamide
CID 62179373
5-amino-2-(dimethylamino)-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 61102161
N-(1,4-dioxan-2-ylmethyl)-6-(propylamino)pyridine-3-carboxamide
CID 62181314
6-chloro-N-(1,4-dioxan-2-ylmethyl)pyridine-3-carboxamide
CID 54908916
N-(1,4-dioxan-2-ylmethyl)-2-hydroxybenzamide
CID 54908963
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=c1ccc(C(=O)NCC2COCCO2)c(C)/c1=C/N(C)CC(CCC)CCCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is YQIXRLXTQFRPHE-ZTKZIYFRSA-N. The full InChI is InChI=1S/C31H41ClN2O4/c1-5-7-24(8-6-9-30(35)25-11-13-26(32)14-12-25)19-34(4)20-29-22(2)10-15-28(23(29)3)31(36)33-18-27-21-37-16-17-38-27/h10-15,20,24,27H,2,5-9,16-19,21H2,1,3-4H3,(H,33,36)/b29-20+.
What are the key properties of (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?
(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 has a molecular weight of 541.13 g/mol, XLogP of 4.34, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144747361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).