butan-1-amine;(3Z)-1-cyclohexyl-3-ethylidene-4-(1-methylpiperidin-4-yl)pyrrol-2-imine;ethane;3-ethylpent-1-ene

C39H84N4 — CID 142354951

IUPACbutan-1-amine;(3Z)-1-cyclohexyl-3-ethylidene-4-(1-methylpiperidin-4-yl)pyrrol-2-imine;ethane;3-ethylpent-1-ene
SMILESC=CC(CC)CC.CC.CC.CC.CC.CC.CCCCN.[H]/N=C1C(=C/C)\C(C2CCN(C)CC2)=CN\1C1CCCCC1
InChIInChI=1S/C18H29N3.C7H14.C4H11N.5C2H6/c1-3-16-17(14-9-11-20(2)12-10-14)13-21(18(16)19)15-7-5-4-6-8-15;1-4-7(5-2)6-3;1-2-3-4-5;5*1-2/h3,13-15,19H,4-12H2,1-2H3;4,7H,1,5-6H2,2-3H3;2-5H2,1H3;5*1-2H3/b16-3-,19-18+;;;;;;;
InChIKeyJZYSJOWUBBDVIX-PZTYJNEJSA-N
MW609.13 g/mol
LogP12.27
Rot. Bonds7

About butan-1-amine;(3Z)-1-cyclohexyl-3-ethylidene-4-(1-methylpiperidin-4-yl)pyrrol-2-imine;ethane;3-ethylpent-1-ene

butan-1-amine;(3Z)-1-cyclohexyl-3-ethylidene-4-(1-methylpiperidin-4-yl)pyrrol-2-imine;ethane;3-ethylpent-1-ene (PubChem CID 142354951) has the molecular formula C39H84N4 and a molecular weight of 609.13 g/mol. Its IUPAC name is butan-1-amine;(3Z)-1-cyclohexyl-3-ethylidene-4-(1-methylpiperidin-4-yl)pyrrol-2-imine;ethane;3-ethylpent-1-ene.

Molecular Properties

Compound Namebutan-1-amine;(3Z)-1-cyclohexyl-3-ethylidene-4-(1-methylpiperidin-4-yl)pyrrol-2-imine;ethane;3-ethylpent-1-ene
PubChem CID142354951
Molecular FormulaC39H84N4
Molecular Weight609.13 g/mol
Exact Mass608.67
IUPAC Namebutan-1-amine;(3Z)-1-cyclohexyl-3-ethylidene-4-(1-methylpiperidin-4-yl)pyrrol-2-imine;ethane;3-ethylpent-1-ene
SMILESC=CC(CC)CC.CC.CC.CC.CC.CC.CCCCN.[H]/N=C1C(=C/C)\C(C2CCN(C)CC2)=CN\1C1CCCCC1
InChIInChI=1S/C18H29N3.C7H14.C4H11N.5C2H6/c1-3-16-17(14-9-11-20(2)12-10-14)13-21(18(16)19)15-7-5-4-6-8-15;1-4-7(5-2)6-3;1-2-3-4-5;5*1-2/h3,13-15,19H,4-12H2,1-2H3;4,7H,1,5-6H2,2-3H3;2-5H2,1H3;5*1-2H3/b16-3-,19-18+;;;;;;;
InChIKeyJZYSJOWUBBDVIX-PZTYJNEJSA-N
XLogP12.27
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.13
LogP ≤ 512.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze butan-1-amine;(3Z)-1-cyclohexyl-3-ethylidene-4-(1-methylpiperidin-4-yl)pyrrol-2-imine;ethane;3-ethylpent-1-ene 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

(3Z)-1-cyclohexyl-3-ethylidene-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrrol-2-imine
CID 142354922
(3Z)-1-cyclohexyl-3-ethylidene-4-(1-piperidin-4-ylpiperidin-4-yl)pyrrol-2-imine
CID 142354927
(3Z)-4-[1-[1-(2,3-dihydro-1H-pyrrol-3-yl)ethenyl]piperidin-4-yl]-3-ethylidene-1-heptan-4-ylpyrrol-2-imine
CID 142354944
(3Z)-1-cyclohexyl-3-ethylidene-4-(1-propan-2-ylpiperidin-4-yl)pyrrol-2-imine;ethane
CID 142354954
(E,2E)-2-ethylidene-4-[[(2E,3Z)-3-ethylidene-2-[(Z)-hex-2-enylidene]pyrrol-1-yl]methyl]-5-methyl-1-piperazin-1-ylhept-3-en-1-imine
CID 145324460
(E)-2-ethyl-5-imino-5-(2-methylpiperidin-1-yl)-3-prop-1-en-2-ylpent-3-en-1-amine
CID 167047791
(3E)-4-butan-2-yl-N-[(E)-but-1-enyl]-3-[1-(3-methylpiperazin-1-yl)ethylidene]pyrrol-2-amine;ethane
CID 168185837
(3Z)-1-cyclohexyl-3-ethylidene-4-(1-methylpiperidin-4-yl)pyrrol-2-imine
CID 142354952
(3Z)-1-cyclohexyl-3-ethylidene-4-(1-propan-2-ylpiperidin-4-yl)pyrrol-2-imine
CID 142354955
(3E)-4-butan-2-yl-N-[(E)-but-1-enyl]-3-[1-(3-methylpiperazin-1-yl)ethylidene]pyrrol-2-amine
CID 168185838

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;(3Z)-1-cyclohexyl-3-ethylidene-4-(1-methylpiperidin-4-yl)pyrrol-2-imine;ethane;3-ethylpent-1-ene?
The IUPAC name of butan-1-amine;(3Z)-1-cyclohexyl-3-ethylidene-4-(1-methylpiperidin-4-yl)pyrrol-2-imine;ethane;3-ethylpent-1-ene (CID 142354951) is butan-1-amine;(3Z)-1-cyclohexyl-3-ethylidene-4-(1-methylpiperidin-4-yl)pyrrol-2-imine;ethane;3-ethylpent-1-ene.
What is the SMILES notation for butan-1-amine;(3Z)-1-cyclohexyl-3-ethylidene-4-(1-methylpiperidin-4-yl)pyrrol-2-imine;ethane;3-ethylpent-1-ene?
The canonical SMILES for butan-1-amine;(3Z)-1-cyclohexyl-3-ethylidene-4-(1-methylpiperidin-4-yl)pyrrol-2-imine;ethane;3-ethylpent-1-ene is C=CC(CC)CC.CC.CC.CC.CC.CC.CCCCN.[H]/N=C1C(=C/C)\C(C2CCN(C)CC2)=CN\1C1CCCCC1.
What is the InChIKey of butan-1-amine;(3Z)-1-cyclohexyl-3-ethylidene-4-(1-methylpiperidin-4-yl)pyrrol-2-imine;ethane;3-ethylpent-1-ene?
The InChIKey is JZYSJOWUBBDVIX-PZTYJNEJSA-N. The full InChI is InChI=1S/C18H29N3.C7H14.C4H11N.5C2H6/c1-3-16-17(14-9-11-20(2)12-10-14)13-21(18(16)19)15-7-5-4-6-8-15;1-4-7(5-2)6-3;1-2-3-4-5;5*1-2/h3,13-15,19H,4-12H2,1-2H3;4,7H,1,5-6H2,2-3H3;2-5H2,1H3;5*1-2H3/b16-3-,19-18+;;;;;;;.
What are the key properties of butan-1-amine;(3Z)-1-cyclohexyl-3-ethylidene-4-(1-methylpiperidin-4-yl)pyrrol-2-imine;ethane;3-ethylpent-1-ene?
butan-1-amine;(3Z)-1-cyclohexyl-3-ethylidene-4-(1-methylpiperidin-4-yl)pyrrol-2-imine;ethane;3-ethylpent-1-ene has a molecular weight of 609.13 g/mol, XLogP of 12.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;(3Z)-1-cyclohexyl-3-ethylidene-4-(1-methylpiperidin-4-yl)pyrrol-2-imine;ethane;3-ethylpent-1-ene is sourced from PubChem (CID 142354951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).