N-butyl-3-[3-[[(E)-4-(3-ethylcyclobutyl)-2-methylbut-2-enylidene]amino]butan-2-yl]-1-(6-ethyl-8-methylcyclooct-3-en-1-yl)-5-methyloctan-1-amine

C39H72N2 — CID 90806351

IUPACN-butyl-3-[3-[[(E)-4-(3-ethylcyclobutyl)-2-methylbut-2-enylidene]amino]butan-2-yl]-1-(6-ethyl-8-methylcyclooct-3-en-1-yl)-5-methyloctan-1-amine
SMILESCCCCNC(CC(CC(C)CCC)C(C)C(C)/N=C/C(C)=C/CC1CC(CC)C1)C1CC=CCC(CC)CC1C
InChIInChI=1S/C39H72N2/c1-10-14-22-40-39(38-19-16-15-18-34(12-3)24-31(38)7)27-37(23-29(5)17-11-2)32(8)33(9)41-28-30(6)20-21-36-25-35(13-4)26-36/h15-16,20,28-29,31-40H,10-14,17-19,21-27H2,1-9H3/b16-15?,30-20+,41-28+
InChIKeyZSYSGHYAPNYFIU-FTUAMPODSA-N
MW569.02 g/mol
LogP11.46
Rot. Bonds19

About N-butyl-3-[3-[[(E)-4-(3-ethylcyclobutyl)-2-methylbut-2-enylidene]amino]butan-2-yl]-1-(6-ethyl-8-methylcyclooct-3-en-1-yl)-5-methyloctan-1-amine

N-butyl-3-[3-[[(E)-4-(3-ethylcyclobutyl)-2-methylbut-2-enylidene]amino]butan-2-yl]-1-(6-ethyl-8-methylcyclooct-3-en-1-yl)-5-methyloctan-1-amine (PubChem CID 90806351) has the molecular formula C39H72N2 and a molecular weight of 569.02 g/mol. Its IUPAC name is N-butyl-3-[3-[[(E)-4-(3-ethylcyclobutyl)-2-methylbut-2-enylidene]amino]butan-2-yl]-1-(6-ethyl-8-methylcyclooct-3-en-1-yl)-5-methyloctan-1-amine.

Molecular Properties

Compound NameN-butyl-3-[3-[[(E)-4-(3-ethylcyclobutyl)-2-methylbut-2-enylidene]amino]butan-2-yl]-1-(6-ethyl-8-methylcyclooct-3-en-1-yl)-5-methyloctan-1-amine
PubChem CID90806351
Molecular FormulaC39H72N2
Molecular Weight569.02 g/mol
Exact Mass568.57
IUPAC NameN-butyl-3-[3-[[(E)-4-(3-ethylcyclobutyl)-2-methylbut-2-enylidene]amino]butan-2-yl]-1-(6-ethyl-8-methylcyclooct-3-en-1-yl)-5-methyloctan-1-amine
SMILESCCCCNC(CC(CC(C)CCC)C(C)C(C)/N=C/C(C)=C/CC1CC(CC)C1)C1CC=CCC(CC)CC1C
InChIInChI=1S/C39H72N2/c1-10-14-22-40-39(38-19-16-15-18-34(12-3)24-31(38)7)27-37(23-29(5)17-11-2)32(8)33(9)41-28-30(6)20-21-36-25-35(13-4)26-36/h15-16,20,28-29,31-40H,10-14,17-19,21-27H2,1-9H3/b16-15?,30-20+,41-28+
InChIKeyZSYSGHYAPNYFIU-FTUAMPODSA-N
XLogP11.46
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.02
LogP ≤ 511.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-butyl-3-[3-[[(E)-4-(3-ethylcyclobutyl)-2-methylbut-2-enylidene]amino]butan-2-yl]-1-(6-ethyl-8-methylcyclooct-3-en-1-yl)-5-methyloctan-1-amine 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

5-[2-(2-fluoroethyl)cyclobutyl]-2-[2-[(2R)-2-methylpiperidin-4-yl]ethyl]-2,3-dihydropyridine
CID 163443495
N-methyl-7-[4-(4-methylhexyl)-2H-pyrrol-2-yl]heptan-2-amine
CID 123270462
N-methyl-4-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]iminobutan-1-amine
CID 134255433
ethane;(Z,7Z)-4-methylidene-1-methylimino-3-[(Z)-pent-3-enyl]-N-propyl-7-propylideneundec-8-en-2-amine
CID 142044105
ethanimine;4-heptan-4-yl-1-methylcyclohexene;5-methyl-N-(3-methylbut-3-en-2-yl)heptan-2-amine;propane
CID 143525081
N'-[(7E,11E)-6-methanimidoyl-8-methyl-14-propan-2-ylicosa-7,11-dienyl]hexane-1,6-diamine
CID 146336881
(12E,16Z)-17-methanimidoyl-23-methyl-22-methylidene-N-(8-methylnon-8-enyl)heptacosa-12,16-dien-1-amine
CID 146337044
(Z,7Z)-4-methylidene-1-methylimino-3-[(Z)-pent-3-enyl]-N-propyl-7-propylideneundec-8-en-2-amine
CID 142044106

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[3-[[(E)-4-(3-ethylcyclobutyl)-2-methylbut-2-enylidene]amino]butan-2-yl]-1-(6-ethyl-8-methylcyclooct-3-en-1-yl)-5-methyloctan-1-amine?
The IUPAC name of N-butyl-3-[3-[[(E)-4-(3-ethylcyclobutyl)-2-methylbut-2-enylidene]amino]butan-2-yl]-1-(6-ethyl-8-methylcyclooct-3-en-1-yl)-5-methyloctan-1-amine (CID 90806351) is N-butyl-3-[3-[[(E)-4-(3-ethylcyclobutyl)-2-methylbut-2-enylidene]amino]butan-2-yl]-1-(6-ethyl-8-methylcyclooct-3-en-1-yl)-5-methyloctan-1-amine.
What is the SMILES notation for N-butyl-3-[3-[[(E)-4-(3-ethylcyclobutyl)-2-methylbut-2-enylidene]amino]butan-2-yl]-1-(6-ethyl-8-methylcyclooct-3-en-1-yl)-5-methyloctan-1-amine?
The canonical SMILES for N-butyl-3-[3-[[(E)-4-(3-ethylcyclobutyl)-2-methylbut-2-enylidene]amino]butan-2-yl]-1-(6-ethyl-8-methylcyclooct-3-en-1-yl)-5-methyloctan-1-amine is CCCCNC(CC(CC(C)CCC)C(C)C(C)/N=C/C(C)=C/CC1CC(CC)C1)C1CC=CCC(CC)CC1C.
What is the InChIKey of N-butyl-3-[3-[[(E)-4-(3-ethylcyclobutyl)-2-methylbut-2-enylidene]amino]butan-2-yl]-1-(6-ethyl-8-methylcyclooct-3-en-1-yl)-5-methyloctan-1-amine?
The InChIKey is ZSYSGHYAPNYFIU-FTUAMPODSA-N. The full InChI is InChI=1S/C39H72N2/c1-10-14-22-40-39(38-19-16-15-18-34(12-3)24-31(38)7)27-37(23-29(5)17-11-2)32(8)33(9)41-28-30(6)20-21-36-25-35(13-4)26-36/h15-16,20,28-29,31-40H,10-14,17-19,21-27H2,1-9H3/b16-15?,30-20+,41-28+.
What are the key properties of N-butyl-3-[3-[[(E)-4-(3-ethylcyclobutyl)-2-methylbut-2-enylidene]amino]butan-2-yl]-1-(6-ethyl-8-methylcyclooct-3-en-1-yl)-5-methyloctan-1-amine?
N-butyl-3-[3-[[(E)-4-(3-ethylcyclobutyl)-2-methylbut-2-enylidene]amino]butan-2-yl]-1-(6-ethyl-8-methylcyclooct-3-en-1-yl)-5-methyloctan-1-amine has a molecular weight of 569.02 g/mol, XLogP of 11.46, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[3-[[(E)-4-(3-ethylcyclobutyl)-2-methylbut-2-enylidene]amino]butan-2-yl]-1-(6-ethyl-8-methylcyclooct-3-en-1-yl)-5-methyloctan-1-amine is sourced from PubChem (CID 90806351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).