(3Z)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide

C21H34N2O2 — CID 144747317

IUPAC(3Z)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1cc(C)c(C(=O)NCCOC)c/c1=C/N(C)CC(CC)CCC
InChIInChI=1S/C21H34N2O2/c1-7-9-18(8-2)14-23(5)15-19-13-20(17(4)12-16(19)3)21(24)22-10-11-25-6/h12-13,15,18H,3,7-11,14H2,1-2,4-6H3,(H,22,24)/b19-15-
InChIKeyGDUVFFVGAIFNBP-CYVLTUHYSA-N
MW346.52 g/mol
LogP2.28
Rot. Bonds10

About (3Z)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide

(3Z)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747317) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is (3Z)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3Z)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
PubChem CID144747317
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name(3Z)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1cc(C)c(C(=O)NCCOC)c/c1=C/N(C)CC(CC)CCC
InChIInChI=1S/C21H34N2O2/c1-7-9-18(8-2)14-23(5)15-19-13-20(17(4)12-16(19)3)21(24)22-10-11-25-6/h12-13,15,18H,3,7-11,14H2,1-2,4-6H3,(H,22,24)/b19-15-
InChIKeyGDUVFFVGAIFNBP-CYVLTUHYSA-N
XLogP2.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.28
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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Related Compounds

2-(cyclohex-3-en-1-ylmethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-6-methylisoquinoline-7-carboxamide
CID 123863199
(3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 144747277
(3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 144747390
(3Z)-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 144747832
3-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-N-(2-methoxyethyl)propanamide
CID 25459606
(2E,3Z,6E,8Z)-N-[(Z)-7-amino-4-ethyl-3-methylidenehept-6-enyl]-6-ethenyl-2-ethylidene-3-methyl-5-methylidenedeca-3,6,8-trienamide
CID 89202745
N-(2-methoxyethyl)-3,9-dimethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123257785
2-(2-ethyl-4-iminopentyl)-N-(2-methoxyethyl)-2,6-dimethyl-3H-isoquinolin-2-ium-7-carboxamide
CID 123429397
2-(cyclohex-3-en-1-ylmethyl)-N-(2-methoxybutyl)-6-methylisoquinoline-7-carboxamide
CID 123431252
9-ethyl-N-(2-methoxyethyl)-3-methyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123563182
2-(2-ethyl-4-iminopentyl)-N-(2-methoxybutyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123660733
(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 134188616

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3Z)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide (CID 144747317) is (3Z)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3Z)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3Z)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide is C=c1cc(C)c(C(=O)NCCOC)c/c1=C/N(C)CC(CC)CCC.
What is the InChIKey of (3Z)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The InChIKey is GDUVFFVGAIFNBP-CYVLTUHYSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-7-9-18(8-2)14-23(5)15-19-13-20(17(4)12-16(19)3)21(24)22-10-11-25-6/h12-13,15,18H,3,7-11,14H2,1-2,4-6H3,(H,22,24)/b19-15-.
What are the key properties of (3Z)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
(3Z)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide has a molecular weight of 346.52 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[2-ethylpentyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).