3-[(E)-2-[3-[(dipropylamino)methyl]phenyl]ethenyl]-N-ethyl-4-methyl-1,7,8,8a-tetrahydrocyclohepta[c]pyrazol-5-amine;ethane;2-methylpropane

C32H54N4 — CID 143464045

IUPAC3-[(E)-2-[3-[(dipropylamino)methyl]phenyl]ethenyl]-N-ethyl-4-methyl-1,7,8,8a-tetrahydrocyclohepta[c]pyrazol-5-amine;ethane;2-methylpropane
SMILESCC.CC(C)C.CCCN(CCC)Cc1cccc(/C=C/C2=NNC3CCC=C(NCC)C(C)=C23)c1
InChIInChI=1S/C26H38N4.C4H10.C2H6/c1-5-16-30(17-6-2)19-22-11-8-10-21(18-22)14-15-25-26-20(4)23(27-7-3)12-9-13-24(26)28-29-25;1-4(2)3;1-2/h8,10-12,14-15,18,24,27-28H,5-7,9,13,16-17,19H2,1-4H3;4H,1-3H3;1-2H3/b15-14+;;
InChIKeyQFHJSDZXBDBDNM-NSKUCRDLSA-N
MW494.81 g/mol
LogP7.94
Rot. Bonds10

About 3-[(E)-2-[3-[(dipropylamino)methyl]phenyl]ethenyl]-N-ethyl-4-methyl-1,7,8,8a-tetrahydrocyclohepta[c]pyrazol-5-amine;ethane;2-methylpropane

3-[(E)-2-[3-[(dipropylamino)methyl]phenyl]ethenyl]-N-ethyl-4-methyl-1,7,8,8a-tetrahydrocyclohepta[c]pyrazol-5-amine;ethane;2-methylpropane (PubChem CID 143464045) has the molecular formula C32H54N4 and a molecular weight of 494.81 g/mol. Its IUPAC name is 3-[(E)-2-[3-[(dipropylamino)methyl]phenyl]ethenyl]-N-ethyl-4-methyl-1,7,8,8a-tetrahydrocyclohepta[c]pyrazol-5-amine;ethane;2-methylpropane.

Molecular Properties

Compound Name3-[(E)-2-[3-[(dipropylamino)methyl]phenyl]ethenyl]-N-ethyl-4-methyl-1,7,8,8a-tetrahydrocyclohepta[c]pyrazol-5-amine;ethane;2-methylpropane
PubChem CID143464045
Molecular FormulaC32H54N4
Molecular Weight494.81 g/mol
Exact Mass494.43
IUPAC Name3-[(E)-2-[3-[(dipropylamino)methyl]phenyl]ethenyl]-N-ethyl-4-methyl-1,7,8,8a-tetrahydrocyclohepta[c]pyrazol-5-amine;ethane;2-methylpropane
SMILESCC.CC(C)C.CCCN(CCC)Cc1cccc(/C=C/C2=NNC3CCC=C(NCC)C(C)=C23)c1
InChIInChI=1S/C26H38N4.C4H10.C2H6/c1-5-16-30(17-6-2)19-22-11-8-10-21(18-22)14-15-25-26-20(4)23(27-7-3)12-9-13-24(26)28-29-25;1-4(2)3;1-2/h8,10-12,14-15,18,24,27-28H,5-7,9,13,16-17,19H2,1-4H3;4H,1-3H3;1-2H3/b15-14+;;
InChIKeyQFHJSDZXBDBDNM-NSKUCRDLSA-N
XLogP7.94
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.81
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2E,4Z)-N-[1-[(4E)-4-[(Z,2E,3E)-5-ethenyl-2,3-di(ethylidene)-8-pyrrolidin-1-yloct-4-enylidene]-5-methylidene-1H-pyrazol-3-yl]ethenyl]-4-[3-fluoro-5-(methylaminomethyl)phenyl]-3-methylhepta-2,4,6-trien-2-amine
CID 145038394
4-[2-(2-cyclohexylidenehydrazinyl)-2-phenylethyl]-N,N-dimethylcyclopenta-1,4-dien-1-amine
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1-(8-Benzyl-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium-3-yl)-2-methylpropan-1-amine
CID 91312625
4-Methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274115
(3E)-N'-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methylidene-3-[(2E)-2-[3-[[methyl(methylamino)amino]methyl]phenyl]-2-(propan-2-ylhydrazinylidene)ethylidene]butane-1,4-diamine
CID 134525541
(Z)-N-[1-[3-(3-iminopent-4-enyl)phenyl]ethenyl]-3-methylidenehept-4-en-1-amine;methane;propane
CID 142077272
N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]-3-(3-propan-2-ylphenyl)propan-1-amine
CID 142897540
1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]-N-[(4-methylphenyl)methyl]ethenamine;pentane
CID 142897742
2-ethyl-3-phenyl-3a,4,5,6,7,8-hexahydro-3H-pyrazolo[3,4-d]azepine
CID 143040771
3-methylidene-1-N-[[3-[[[(4E)-5-methyl-6-[[(1R)-1-(5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethyl]amino]-3-prop-1-en-2-yliminohepta-1,4,6-trien-2-yl]amino]methyl]phenyl]methyl]cyclobutene-1,2-diamine;2-methylpent-2-ene
CID 143343328
ethane;ethene;(8E)-N-[(3E)-5-[(2E)-hexa-2,5-dien-2-yl]imino-3,6-dimethylhepta-1,3,6-trien-2-yl]-8,9-dimethylundeca-1,8,10-trien-4-amine;1-N-[[3-(methylaminomethyl)phenyl]methyl]-3-methylidenecyclobutene-1,2-diamine
CID 143344869
ethane;(E,3E)-3-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-4-propan-2-ylidene-1H-pyrazol-5-ylidene]prop-1-en-1-amine
CID 143463878

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[3-[(dipropylamino)methyl]phenyl]ethenyl]-N-ethyl-4-methyl-1,7,8,8a-tetrahydrocyclohepta[c]pyrazol-5-amine;ethane;2-methylpropane?
The IUPAC name of 3-[(E)-2-[3-[(dipropylamino)methyl]phenyl]ethenyl]-N-ethyl-4-methyl-1,7,8,8a-tetrahydrocyclohepta[c]pyrazol-5-amine;ethane;2-methylpropane (CID 143464045) is 3-[(E)-2-[3-[(dipropylamino)methyl]phenyl]ethenyl]-N-ethyl-4-methyl-1,7,8,8a-tetrahydrocyclohepta[c]pyrazol-5-amine;ethane;2-methylpropane.
What is the SMILES notation for 3-[(E)-2-[3-[(dipropylamino)methyl]phenyl]ethenyl]-N-ethyl-4-methyl-1,7,8,8a-tetrahydrocyclohepta[c]pyrazol-5-amine;ethane;2-methylpropane?
The canonical SMILES for 3-[(E)-2-[3-[(dipropylamino)methyl]phenyl]ethenyl]-N-ethyl-4-methyl-1,7,8,8a-tetrahydrocyclohepta[c]pyrazol-5-amine;ethane;2-methylpropane is CC.CC(C)C.CCCN(CCC)Cc1cccc(/C=C/C2=NNC3CCC=C(NCC)C(C)=C23)c1.
What is the InChIKey of 3-[(E)-2-[3-[(dipropylamino)methyl]phenyl]ethenyl]-N-ethyl-4-methyl-1,7,8,8a-tetrahydrocyclohepta[c]pyrazol-5-amine;ethane;2-methylpropane?
The InChIKey is QFHJSDZXBDBDNM-NSKUCRDLSA-N. The full InChI is InChI=1S/C26H38N4.C4H10.C2H6/c1-5-16-30(17-6-2)19-22-11-8-10-21(18-22)14-15-25-26-20(4)23(27-7-3)12-9-13-24(26)28-29-25;1-4(2)3;1-2/h8,10-12,14-15,18,24,27-28H,5-7,9,13,16-17,19H2,1-4H3;4H,1-3H3;1-2H3/b15-14+;;.
What are the key properties of 3-[(E)-2-[3-[(dipropylamino)methyl]phenyl]ethenyl]-N-ethyl-4-methyl-1,7,8,8a-tetrahydrocyclohepta[c]pyrazol-5-amine;ethane;2-methylpropane?
3-[(E)-2-[3-[(dipropylamino)methyl]phenyl]ethenyl]-N-ethyl-4-methyl-1,7,8,8a-tetrahydrocyclohepta[c]pyrazol-5-amine;ethane;2-methylpropane has a molecular weight of 494.81 g/mol, XLogP of 7.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[3-[(dipropylamino)methyl]phenyl]ethenyl]-N-ethyl-4-methyl-1,7,8,8a-tetrahydrocyclohepta[c]pyrazol-5-amine;ethane;2-methylpropane is sourced from PubChem (CID 143464045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).