(3E)-2-ethyl-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide

C23H38N2O2 — CID 144747758

IUPAC(3E)-2-ethyl-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOC)c(CC)/c1=C/CN(C)CC(CC)CCC
InChIInChI=1S/C23H38N2O2/c1-7-10-19(8-2)17-25(5)15-13-21-18(4)11-12-22(20(21)9-3)23(26)24-14-16-27-6/h11-13,19H,4,7-10,14-17H2,1-3,5-6H3,(H,24,26)/b21-13+
InChIKeyKLVHMZOHNBQNJR-FYJGNVAPSA-N
MW374.57 g/mol
LogP2.57
Rot. Bonds12

About (3E)-2-ethyl-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide

(3E)-2-ethyl-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747758) has the molecular formula C23H38N2O2 and a molecular weight of 374.57 g/mol. Its IUPAC name is (3E)-2-ethyl-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3E)-2-ethyl-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
PubChem CID144747758
Molecular FormulaC23H38N2O2
Molecular Weight374.57 g/mol
Exact Mass374.29
IUPAC Name(3E)-2-ethyl-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOC)c(CC)/c1=C/CN(C)CC(CC)CCC
InChIInChI=1S/C23H38N2O2/c1-7-10-19(8-2)17-25(5)15-13-21-18(4)11-12-22(20(21)9-3)23(26)24-14-16-27-6/h11-13,19H,4,7-10,14-17H2,1-3,5-6H3,(H,24,26)/b21-13+
InChIKeyKLVHMZOHNBQNJR-FYJGNVAPSA-N
XLogP2.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-ethyl-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3E)-2-ethyl-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide (CID 144747758) is (3E)-2-ethyl-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3E)-2-ethyl-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3E)-2-ethyl-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCCOC)c(CC)/c1=C/CN(C)CC(CC)CCC.
What is the InChIKey of (3E)-2-ethyl-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The InChIKey is KLVHMZOHNBQNJR-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H38N2O2/c1-7-10-19(8-2)17-25(5)15-13-21-18(4)11-12-22(20(21)9-3)23(26)24-14-16-27-6/h11-13,19H,4,7-10,14-17H2,1-3,5-6H3,(H,24,26)/b21-13+.
What are the key properties of (3E)-2-ethyl-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
(3E)-2-ethyl-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide has a molecular weight of 374.57 g/mol, XLogP of 2.57, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-ethyl-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).