buta-1,3-diene;(E,7Z)-N-(3,4-dimethylpent-4-enyl)-N-(2-methoxyethyl)-5-methyl-7-(2-methylidenepiperidin-3-ylidene)hept-5-en-1-amine;ethane

C30H54N2O — CID 155709904

IUPACbuta-1,3-diene;(E,7Z)-N-(3,4-dimethylpent-4-enyl)-N-(2-methoxyethyl)-5-methyl-7-(2-methylidenepiperidin-3-ylidene)hept-5-en-1-amine;ethane
SMILESC=C1NCCC/C1=C/C=C(\C)CCCCN(CCOC)CCC(C)C(=C)C.C=CC=C.CC
InChIInChI=1S/C24H42N2O.C4H6.C2H6/c1-20(2)22(4)14-17-26(18-19-27-6)16-8-7-10-21(3)12-13-24-11-9-15-25-23(24)5;1-3-4-2;1-2/h12-13,22,25H,1,5,7-11,14-19H2,2-4,6H3;3-4H,1-2H2;1-2H3/b21-12+,24-13-;;
InChIKeyBLAHKZKZGGSUCS-XRSZVLTQSA-N
MW458.78 g/mol
LogP7.86
Rot. Bonds14

About buta-1,3-diene;(E,7Z)-N-(3,4-dimethylpent-4-enyl)-N-(2-methoxyethyl)-5-methyl-7-(2-methylidenepiperidin-3-ylidene)hept-5-en-1-amine;ethane

buta-1,3-diene;(E,7Z)-N-(3,4-dimethylpent-4-enyl)-N-(2-methoxyethyl)-5-methyl-7-(2-methylidenepiperidin-3-ylidene)hept-5-en-1-amine;ethane (PubChem CID 155709904) has the molecular formula C30H54N2O and a molecular weight of 458.78 g/mol. Its IUPAC name is buta-1,3-diene;(E,7Z)-N-(3,4-dimethylpent-4-enyl)-N-(2-methoxyethyl)-5-methyl-7-(2-methylidenepiperidin-3-ylidene)hept-5-en-1-amine;ethane.

Molecular Properties

Compound Namebuta-1,3-diene;(E,7Z)-N-(3,4-dimethylpent-4-enyl)-N-(2-methoxyethyl)-5-methyl-7-(2-methylidenepiperidin-3-ylidene)hept-5-en-1-amine;ethane
PubChem CID155709904
Molecular FormulaC30H54N2O
Molecular Weight458.78 g/mol
Exact Mass458.42
IUPAC Namebuta-1,3-diene;(E,7Z)-N-(3,4-dimethylpent-4-enyl)-N-(2-methoxyethyl)-5-methyl-7-(2-methylidenepiperidin-3-ylidene)hept-5-en-1-amine;ethane
SMILESC=C1NCCC/C1=C/C=C(\C)CCCCN(CCOC)CCC(C)C(=C)C.C=CC=C.CC
InChIInChI=1S/C24H42N2O.C4H6.C2H6/c1-20(2)22(4)14-17-26(18-19-27-6)16-8-7-10-21(3)12-13-24-11-9-15-25-23(24)5;1-3-4-2;1-2/h12-13,22,25H,1,5,7-11,14-19H2,2-4,6H3;3-4H,1-2H2;1-2H3/b21-12+,24-13-;;
InChIKeyBLAHKZKZGGSUCS-XRSZVLTQSA-N
XLogP7.86
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.78
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze buta-1,3-diene;(E,7Z)-N-(3,4-dimethylpent-4-enyl)-N-(2-methoxyethyl)-5-methyl-7-(2-methylidenepiperidin-3-ylidene)hept-5-en-1-amine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(fluoromethyl)-N-[[1-[(3E,5E)-3-methyl-5-(1,1,2-trifluoroethyl)hepta-3,5-dienyl]azepan-4-yl]methyl]-4-morpholin-4-ylcyclohepta-1,3,6-trien-1-amine
CID 143062155
N-methyl-1-(6-methyl-3-morpholin-4-ylcyclohexa-2,4-dien-1-yl)methanamine
CID 70863713
(3Z)-3-tert-butyl-6-methyl-N-(2-morpholin-4-ylethyl)hepta-1,3,5-trien-2-amine
CID 89355297
N-(2-methoxyethyl)-N,5-dimethyl-6-piperidin-4-ylidene-2-prop-1-en-2-ylhexa-2,4-dien-1-amine
CID 123796658
(4E,6E,7E,9E)-7-ethyl-9-N,4-dimethyl-6-[(Z)-2-morpholin-4-ylbut-2-enylidene]undeca-4,7,9-triene-1,9-diamine
CID 134381120
(2E,4E,6E)-N,7-dimethyl-4-[(4Z,7Z)-3-methylidene-1-azacyclododeca-4,7-dien-1-yl]-8-(1-methylpiperidin-4-yl)nona-2,4,6,8-tetraen-2-amine
CID 138711146
ethane;(3Z)-N-(1-methoxyethenyl)-3-piperidin-4-ylhepta-1,3-dien-4-amine
CID 142167681
N-ethyl-2-[3-[ethyl(2-methoxyethyl)amino]propyl]cyclohepta-1,4,6-trien-1-amine
CID 143063234
butane;ethane;1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine
CID 143071779
N-methyl-1-(4-morpholin-4-ylcyclohexa-1,3-dien-1-yl)methanamine
CID 143168942
ethane;N-methyl-1-(4-morpholin-4-ylcyclohexa-1,3-dien-1-yl)methanamine
CID 143417392
4-ethyl-5-[(Z)-(5-methylazepan-4-ylidene)methyl]-2,3-dihydro-1,4-oxazine
CID 144248998

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;(E,7Z)-N-(3,4-dimethylpent-4-enyl)-N-(2-methoxyethyl)-5-methyl-7-(2-methylidenepiperidin-3-ylidene)hept-5-en-1-amine;ethane?
The IUPAC name of buta-1,3-diene;(E,7Z)-N-(3,4-dimethylpent-4-enyl)-N-(2-methoxyethyl)-5-methyl-7-(2-methylidenepiperidin-3-ylidene)hept-5-en-1-amine;ethane (CID 155709904) is buta-1,3-diene;(E,7Z)-N-(3,4-dimethylpent-4-enyl)-N-(2-methoxyethyl)-5-methyl-7-(2-methylidenepiperidin-3-ylidene)hept-5-en-1-amine;ethane.
What is the SMILES notation for buta-1,3-diene;(E,7Z)-N-(3,4-dimethylpent-4-enyl)-N-(2-methoxyethyl)-5-methyl-7-(2-methylidenepiperidin-3-ylidene)hept-5-en-1-amine;ethane?
The canonical SMILES for buta-1,3-diene;(E,7Z)-N-(3,4-dimethylpent-4-enyl)-N-(2-methoxyethyl)-5-methyl-7-(2-methylidenepiperidin-3-ylidene)hept-5-en-1-amine;ethane is C=C1NCCC/C1=C/C=C(\C)CCCCN(CCOC)CCC(C)C(=C)C.C=CC=C.CC.
What is the InChIKey of buta-1,3-diene;(E,7Z)-N-(3,4-dimethylpent-4-enyl)-N-(2-methoxyethyl)-5-methyl-7-(2-methylidenepiperidin-3-ylidene)hept-5-en-1-amine;ethane?
The InChIKey is BLAHKZKZGGSUCS-XRSZVLTQSA-N. The full InChI is InChI=1S/C24H42N2O.C4H6.C2H6/c1-20(2)22(4)14-17-26(18-19-27-6)16-8-7-10-21(3)12-13-24-11-9-15-25-23(24)5;1-3-4-2;1-2/h12-13,22,25H,1,5,7-11,14-19H2,2-4,6H3;3-4H,1-2H2;1-2H3/b21-12+,24-13-;;.
What are the key properties of buta-1,3-diene;(E,7Z)-N-(3,4-dimethylpent-4-enyl)-N-(2-methoxyethyl)-5-methyl-7-(2-methylidenepiperidin-3-ylidene)hept-5-en-1-amine;ethane?
buta-1,3-diene;(E,7Z)-N-(3,4-dimethylpent-4-enyl)-N-(2-methoxyethyl)-5-methyl-7-(2-methylidenepiperidin-3-ylidene)hept-5-en-1-amine;ethane has a molecular weight of 458.78 g/mol, XLogP of 7.86, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;(E,7Z)-N-(3,4-dimethylpent-4-enyl)-N-(2-methoxyethyl)-5-methyl-7-(2-methylidenepiperidin-3-ylidene)hept-5-en-1-amine;ethane is sourced from PubChem (CID 155709904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).