3-butylcyclohepta-1,3,5-triene;ethane;4-N-ethyl-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine

C28H49N3 — CID 143682774

IUPAC3-butylcyclohepta-1,3,5-triene;ethane;4-N-ethyl-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine
SMILESC=C(C(=C/C)/N=C/C)N(CC)C1CCC(N)CC1.CC.CCCCC1=CC=CCC=C1
InChIInChI=1S/C15H27N3.C11H16.C2H6/c1-5-15(17-6-2)12(4)18(7-3)14-10-8-13(16)9-11-14;1-2-3-8-11-9-6-4-5-7-10-11;1-2/h5-6,13-14H,4,7-11,16H2,1-3H3;4,6-7,9-10H,2-3,5,8H2,1H3;1-2H3/b15-5-,17-6+;;
InChIKeyGKPUASZELNXTQN-DWGYTMNFSA-N
MW427.72 g/mol
LogP7.73
Rot. Bonds8

About 3-butylcyclohepta-1,3,5-triene;ethane;4-N-ethyl-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine

3-butylcyclohepta-1,3,5-triene;ethane;4-N-ethyl-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine (PubChem CID 143682774) has the molecular formula C28H49N3 and a molecular weight of 427.72 g/mol. Its IUPAC name is 3-butylcyclohepta-1,3,5-triene;ethane;4-N-ethyl-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name3-butylcyclohepta-1,3,5-triene;ethane;4-N-ethyl-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine
PubChem CID143682774
Molecular FormulaC28H49N3
Molecular Weight427.72 g/mol
Exact Mass427.39
IUPAC Name3-butylcyclohepta-1,3,5-triene;ethane;4-N-ethyl-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine
SMILESC=C(C(=C/C)/N=C/C)N(CC)C1CCC(N)CC1.CC.CCCCC1=CC=CCC=C1
InChIInChI=1S/C15H27N3.C11H16.C2H6/c1-5-15(17-6-2)12(4)18(7-3)14-10-8-13(16)9-11-14;1-2-3-8-11-9-6-4-5-7-10-11;1-2/h5-6,13-14H,4,7-11,16H2,1-3H3;4,6-7,9-10H,2-3,5,8H2,1H3;1-2H3/b15-5-,17-6+;;
InChIKeyGKPUASZELNXTQN-DWGYTMNFSA-N
XLogP7.73
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.72
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3Z)-5-[(ethylideneamino)methyl]-N-hexylhexa-1,3,5-trien-2-amine;propane;N-propylbutan-1-amine
CID 143415695
(4E,6E,8Z,12Z)-18-N-[2-(dimethylamino)ethyl]-8-ethylidene-18-N-methyl-2,4,10-triazabicyclo[15.4.1]docosa-1(21),4,6,12,17(22),18-hexaene-3,18-diamine;ethane;molecular hydrogen
CID 143673684
N'-methyl-N'-[[3-(2-methylprop-2-enyl)-4H-azepin-2-yl]methyl]butane-1,4-diamine
CID 156421023
N'-[(2,5-dimethyl-2H-azepin-7-yl)methyl]-N'-[(E)-4-(ethylideneamino)-5-methyloct-4-en-3-yl]pentane-1,5-diamine
CID 156421106
N-[(Z)-1-cyclobutylidene-2-(propylideneamino)but-2-enyl]cyclohexanamine
CID 166981057
(2Z,3Z)-2-butan-2-ylidene-3-[(Z)-but-2-enylidene]-N-[(Z)-2-[(Z)-2-(ethylideneamino)ethenyl]pent-2-enyl]-N-methylcyclohexan-1-amine
CID 173795817
(1Z,3E,5Z)-N-ethyl-2-(ethylideneamino)-4-[(4-heptan-2-ylpiperazin-1-yl)methyl]hepta-1,3,5-trien-1-amine
CID 142149416
6-[2-[[(5Z)-6-(ethylideneamino)-3-methylidenehepta-1,5-dien-2-yl]amino]ethyl]-N,N-dimethyl-2-prop-2-enylcyclohepta-1,4,6-trien-1-amine
CID 143347109
(4E,6E,8Z,12Z)-18-N-[2-(dimethylamino)ethyl]-8-ethylidene-18-N-methyl-2,4,10-triazabicyclo[15.4.1]docosa-1(21),4,6,12,17(22),18-hexaene-3,18-diamine
CID 143673685
4-N-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine
CID 143683238
3-[4-(7-methyl-8H-cyclohepta[b]pyridin-9-yl)-1,4-diazepan-1-yl]pentan-1-amine
CID 143987290
(2E)-1-N-methyl-4-N-[1-[(2E,3E)-2-(2-methyliminoethylidene)hepta-3,5,6-trienyl]piperidin-3-yl]penta-2,4-diene-1,4-diamine
CID 153633808

Frequently Asked Questions

What is the IUPAC name of 3-butylcyclohepta-1,3,5-triene;ethane;4-N-ethyl-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 3-butylcyclohepta-1,3,5-triene;ethane;4-N-ethyl-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine (CID 143682774) is 3-butylcyclohepta-1,3,5-triene;ethane;4-N-ethyl-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 3-butylcyclohepta-1,3,5-triene;ethane;4-N-ethyl-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 3-butylcyclohepta-1,3,5-triene;ethane;4-N-ethyl-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine is C=C(C(=C/C)/N=C/C)N(CC)C1CCC(N)CC1.CC.CCCCC1=CC=CCC=C1.
What is the InChIKey of 3-butylcyclohepta-1,3,5-triene;ethane;4-N-ethyl-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine?
The InChIKey is GKPUASZELNXTQN-DWGYTMNFSA-N. The full InChI is InChI=1S/C15H27N3.C11H16.C2H6/c1-5-15(17-6-2)12(4)18(7-3)14-10-8-13(16)9-11-14;1-2-3-8-11-9-6-4-5-7-10-11;1-2/h5-6,13-14H,4,7-11,16H2,1-3H3;4,6-7,9-10H,2-3,5,8H2,1H3;1-2H3/b15-5-,17-6+;;.
What are the key properties of 3-butylcyclohepta-1,3,5-triene;ethane;4-N-ethyl-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine?
3-butylcyclohepta-1,3,5-triene;ethane;4-N-ethyl-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine has a molecular weight of 427.72 g/mol, XLogP of 7.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylcyclohepta-1,3,5-triene;ethane;4-N-ethyl-4-N-[(3Z)-3-(ethylideneamino)penta-1,3-dien-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 143682774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).