ethyl (3E,5Z)-4-methyl-6-(methylideneamino)-3-[[methyl-[1-[[(2Z)-3-methyl-2-propylpenta-2,4-dienylidene]amino]propan-2-yl]amino]methyl]hexa-3,5-dienoate

C24H39N3O2 — CID 130390212

IUPACethyl (3E,5Z)-4-methyl-6-(methylideneamino)-3-[[methyl-[1-[[(2Z)-3-methyl-2-propylpenta-2,4-dienylidene]amino]propan-2-yl]amino]methyl]hexa-3,5-dienoate
SMILESC=C/C(C)=C(\C=N\CC(C)N(C)C/C(CC(=O)OCC)=C(C)/C=C\N=C)CCC
InChIInChI=1S/C24H39N3O2/c1-9-12-22(19(4)10-2)17-26-16-21(6)27(8)18-23(15-24(28)29-11-3)20(5)13-14-25-7/h10,13-14,17,21H,2,7,9,11-12,15-16,18H2,1,3-6,8H3/b14-13-,22-19-,23-20+,26-17+
InChIKeyMZGCZQZBBQFHQP-POLNKGNUSA-N
MW401.60 g/mol
LogP5.16
Rot. Bonds14

About ethyl (3E,5Z)-4-methyl-6-(methylideneamino)-3-[[methyl-[1-[[(2Z)-3-methyl-2-propylpenta-2,4-dienylidene]amino]propan-2-yl]amino]methyl]hexa-3,5-dienoate

ethyl (3E,5Z)-4-methyl-6-(methylideneamino)-3-[[methyl-[1-[[(2Z)-3-methyl-2-propylpenta-2,4-dienylidene]amino]propan-2-yl]amino]methyl]hexa-3,5-dienoate (PubChem CID 130390212) has the molecular formula C24H39N3O2 and a molecular weight of 401.60 g/mol. Its IUPAC name is ethyl (3E,5Z)-4-methyl-6-(methylideneamino)-3-[[methyl-[1-[[(2Z)-3-methyl-2-propylpenta-2,4-dienylidene]amino]propan-2-yl]amino]methyl]hexa-3,5-dienoate.

Molecular Properties

Compound Nameethyl (3E,5Z)-4-methyl-6-(methylideneamino)-3-[[methyl-[1-[[(2Z)-3-methyl-2-propylpenta-2,4-dienylidene]amino]propan-2-yl]amino]methyl]hexa-3,5-dienoate
PubChem CID130390212
Molecular FormulaC24H39N3O2
Molecular Weight401.60 g/mol
Exact Mass401.30
IUPAC Nameethyl (3E,5Z)-4-methyl-6-(methylideneamino)-3-[[methyl-[1-[[(2Z)-3-methyl-2-propylpenta-2,4-dienylidene]amino]propan-2-yl]amino]methyl]hexa-3,5-dienoate
SMILESC=C/C(C)=C(\C=N\CC(C)N(C)C/C(CC(=O)OCC)=C(C)/C=C\N=C)CCC
InChIInChI=1S/C24H39N3O2/c1-9-12-22(19(4)10-2)17-26-16-21(6)27(8)18-23(15-24(28)29-11-3)20(5)13-14-25-7/h10,13-14,17,21H,2,7,9,11-12,15-16,18H2,1,3-6,8H3/b14-13-,22-19-,23-20+,26-17+
InChIKeyMZGCZQZBBQFHQP-POLNKGNUSA-N
XLogP5.16
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (3E,5Z)-4-methyl-6-(methylideneamino)-3-[[methyl-[1-[[(2Z)-3-methyl-2-propylpenta-2,4-dienylidene]amino]propan-2-yl]amino]methyl]hexa-3,5-dienoate with MolForge

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Related Compounds

N-[(2Z)-3-methyl-2-propylpenta-2,4-dienylidene]acetamide
CID 138703081
diethyl (Z)-3,6-dioxooct-4-enedioate
CID 141136396
ethyl (4Z)-5-[(dimethylamino)methyl]-4-methylhepta-4,6-dienoate
CID 88874996
ethyl 3-[hydroxy(methyl)amino]butanoate
CID 131856293
ethyl 3-(dimethylamino)butanoate
CID 3020377
ethyl 3-[hydroxy(methyl)amino]-3-oxopropanoate
CID 10057807
ethenyl acetate;ethyl butanoate
CID 174534174
ethyl 2-[[(E)-2-methyl-3-oxohex-1-enyl]amino]acetate
CID 15721838
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
butane;diethyl propanedioate
CID 87110467
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382

Frequently Asked Questions

What is the IUPAC name of ethyl (3E,5Z)-4-methyl-6-(methylideneamino)-3-[[methyl-[1-[[(2Z)-3-methyl-2-propylpenta-2,4-dienylidene]amino]propan-2-yl]amino]methyl]hexa-3,5-dienoate?
The IUPAC name of ethyl (3E,5Z)-4-methyl-6-(methylideneamino)-3-[[methyl-[1-[[(2Z)-3-methyl-2-propylpenta-2,4-dienylidene]amino]propan-2-yl]amino]methyl]hexa-3,5-dienoate (CID 130390212) is ethyl (3E,5Z)-4-methyl-6-(methylideneamino)-3-[[methyl-[1-[[(2Z)-3-methyl-2-propylpenta-2,4-dienylidene]amino]propan-2-yl]amino]methyl]hexa-3,5-dienoate.
What is the SMILES notation for ethyl (3E,5Z)-4-methyl-6-(methylideneamino)-3-[[methyl-[1-[[(2Z)-3-methyl-2-propylpenta-2,4-dienylidene]amino]propan-2-yl]amino]methyl]hexa-3,5-dienoate?
The canonical SMILES for ethyl (3E,5Z)-4-methyl-6-(methylideneamino)-3-[[methyl-[1-[[(2Z)-3-methyl-2-propylpenta-2,4-dienylidene]amino]propan-2-yl]amino]methyl]hexa-3,5-dienoate is C=C/C(C)=C(\C=N\CC(C)N(C)C/C(CC(=O)OCC)=C(C)/C=C\N=C)CCC.
What is the InChIKey of ethyl (3E,5Z)-4-methyl-6-(methylideneamino)-3-[[methyl-[1-[[(2Z)-3-methyl-2-propylpenta-2,4-dienylidene]amino]propan-2-yl]amino]methyl]hexa-3,5-dienoate?
The InChIKey is MZGCZQZBBQFHQP-POLNKGNUSA-N. The full InChI is InChI=1S/C24H39N3O2/c1-9-12-22(19(4)10-2)17-26-16-21(6)27(8)18-23(15-24(28)29-11-3)20(5)13-14-25-7/h10,13-14,17,21H,2,7,9,11-12,15-16,18H2,1,3-6,8H3/b14-13-,22-19-,23-20+,26-17+.
What are the key properties of ethyl (3E,5Z)-4-methyl-6-(methylideneamino)-3-[[methyl-[1-[[(2Z)-3-methyl-2-propylpenta-2,4-dienylidene]amino]propan-2-yl]amino]methyl]hexa-3,5-dienoate?
ethyl (3E,5Z)-4-methyl-6-(methylideneamino)-3-[[methyl-[1-[[(2Z)-3-methyl-2-propylpenta-2,4-dienylidene]amino]propan-2-yl]amino]methyl]hexa-3,5-dienoate has a molecular weight of 401.60 g/mol, XLogP of 5.16, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E,5Z)-4-methyl-6-(methylideneamino)-3-[[methyl-[1-[[(2Z)-3-methyl-2-propylpenta-2,4-dienylidene]amino]propan-2-yl]amino]methyl]hexa-3,5-dienoate is sourced from PubChem (CID 130390212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).