(2E)-1-[4-[1-[1-[1-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperidin-4-yl]pyrrol-3-yl]ethyl]phenyl]-2-(2-imino-2-phenylethylidene)pyrrol-3-imine;ethane

C44H50N6 — CID 177339022

IUPAC(2E)-1-[4-[1-[1-[1-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperidin-4-yl]pyrrol-3-yl]ethyl]phenyl]-2-(2-imino-2-phenylethylidene)pyrrol-3-imine;ethane
SMILESCC.[H]/N=C(/C=C1C(=N\[H])\C=CN\1c1ccc(C(C)c2ccn(C3CCN(c4ccc(C5CCC(=C)NC5=C)cc4)CC3)c2)cc1)c1ccccc1
InChIInChI=1S/C42H44N6.C2H6/c1-29-9-18-39(31(3)45-29)33-12-14-36(15-13-33)46-24-20-37(21-25-46)47-23-19-35(28-47)30(2)32-10-16-38(17-11-32)48-26-22-40(43)42(48)27-41(44)34-7-5-4-6-8-34;1-2/h4-8,10-17,19,22-23,26-28,30,37,39,43-45H,1,3,9,18,20-21,24-25H2,2H3;1-2H3/b42-27+,43-40+,44-41-;
InChIKeyJLCNNVBVYBRSRP-WWLGNKMPSA-N
MW662.93 g/mol
LogP10.31
Rot. Bonds8

About (2E)-1-[4-[1-[1-[1-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperidin-4-yl]pyrrol-3-yl]ethyl]phenyl]-2-(2-imino-2-phenylethylidene)pyrrol-3-imine;ethane

(2E)-1-[4-[1-[1-[1-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperidin-4-yl]pyrrol-3-yl]ethyl]phenyl]-2-(2-imino-2-phenylethylidene)pyrrol-3-imine;ethane (PubChem CID 177339022) has the molecular formula C44H50N6 and a molecular weight of 662.93 g/mol. Its IUPAC name is (2E)-1-[4-[1-[1-[1-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperidin-4-yl]pyrrol-3-yl]ethyl]phenyl]-2-(2-imino-2-phenylethylidene)pyrrol-3-imine;ethane.

Molecular Properties

Compound Name(2E)-1-[4-[1-[1-[1-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperidin-4-yl]pyrrol-3-yl]ethyl]phenyl]-2-(2-imino-2-phenylethylidene)pyrrol-3-imine;ethane
PubChem CID177339022
Molecular FormulaC44H50N6
Molecular Weight662.93 g/mol
Exact Mass662.41
IUPAC Name(2E)-1-[4-[1-[1-[1-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperidin-4-yl]pyrrol-3-yl]ethyl]phenyl]-2-(2-imino-2-phenylethylidene)pyrrol-3-imine;ethane
SMILESCC.[H]/N=C(/C=C1C(=N\[H])\C=CN\1c1ccc(C(C)c2ccn(C3CCN(c4ccc(C5CCC(=C)NC5=C)cc4)CC3)c2)cc1)c1ccccc1
InChIInChI=1S/C42H44N6.C2H6/c1-29-9-18-39(31(3)45-29)33-12-14-36(15-13-33)46-24-20-37(21-25-46)47-23-19-35(28-47)30(2)32-10-16-38(17-11-32)48-26-22-40(43)42(48)27-41(44)34-7-5-4-6-8-34;1-2/h4-8,10-17,19,22-23,26-28,30,37,39,43-45H,1,3,9,18,20-21,24-25H2,2H3;1-2H3/b42-27+,43-40+,44-41-;
InChIKeyJLCNNVBVYBRSRP-WWLGNKMPSA-N
XLogP10.31
TPSA71.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.93
LogP ≤ 510.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2E)-1-[4-[1-[1-[1-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperidin-4-yl]pyrrol-3-yl]ethyl]phenyl]-2-(2-imino-2-phenylethylidene)pyrrol-3-imine;ethane with MolForge

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Related Compounds

ethane;3-[4-[4-[4-[4-[(2E)-2-[2-(3-fluorocyclohexa-1,3-dien-1-yl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]-N-methylhepta-1,6-dien-2-amine
CID 177338954
2-[4-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperazin-1-yl]piperidin-1-yl]phenyl]-N-methyl-5-oxopentanamide
CID 177338792
2-(2-hydroxy-6-oxopiperidin-3-yl)-7-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
CID 177338956
3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]piperidine-2,6-dione
CID 178116151
ethane;3-methyl-3-phosphanylbut-1-en-2-ol;(6E)-3-[4-(4-pentan-3-yloxypiperidin-1-yl)phenyl]-6-propylidenepiperidin-2-one
CID 177364491
3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]piperidine-2,6-dione;ethane
CID 177052728
3-[4-[4-[4-[5-[(2E)-3-amino-2-[2-(2-hydroxyphenyl)propylidene]pyrrol-1-ium-1-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one
CID 177338793
1-[4-[(1S)-1-hydroxyethyl]phenyl]piperidin-4-ol
CID 63370794
(Z)-4-(2-hydroxyphenyl)-4-imino-2-[4-[4-[4-[4-(2-oxooxolan-3-yl)phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]but-2-enimidamide
CID 177002913
[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methylcarbamic acid
CID 174225411
3-[4-[1-[1-(4-aminophenyl)piperidin-4-yl]piperidin-4-yl]phenyl]piperidine-2,6-dione
CID 177197826
1-phenyl-4-[4-[1-[4-[2-[4-(4-phenylpiperazin-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]piperazine
CID 70673095

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[4-[1-[1-[1-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperidin-4-yl]pyrrol-3-yl]ethyl]phenyl]-2-(2-imino-2-phenylethylidene)pyrrol-3-imine;ethane?
The IUPAC name of (2E)-1-[4-[1-[1-[1-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperidin-4-yl]pyrrol-3-yl]ethyl]phenyl]-2-(2-imino-2-phenylethylidene)pyrrol-3-imine;ethane (CID 177339022) is (2E)-1-[4-[1-[1-[1-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperidin-4-yl]pyrrol-3-yl]ethyl]phenyl]-2-(2-imino-2-phenylethylidene)pyrrol-3-imine;ethane.
What is the SMILES notation for (2E)-1-[4-[1-[1-[1-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperidin-4-yl]pyrrol-3-yl]ethyl]phenyl]-2-(2-imino-2-phenylethylidene)pyrrol-3-imine;ethane?
The canonical SMILES for (2E)-1-[4-[1-[1-[1-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperidin-4-yl]pyrrol-3-yl]ethyl]phenyl]-2-(2-imino-2-phenylethylidene)pyrrol-3-imine;ethane is CC.[H]/N=C(/C=C1C(=N\[H])\C=CN\1c1ccc(C(C)c2ccn(C3CCN(c4ccc(C5CCC(=C)NC5=C)cc4)CC3)c2)cc1)c1ccccc1.
What is the InChIKey of (2E)-1-[4-[1-[1-[1-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperidin-4-yl]pyrrol-3-yl]ethyl]phenyl]-2-(2-imino-2-phenylethylidene)pyrrol-3-imine;ethane?
The InChIKey is JLCNNVBVYBRSRP-WWLGNKMPSA-N. The full InChI is InChI=1S/C42H44N6.C2H6/c1-29-9-18-39(31(3)45-29)33-12-14-36(15-13-33)46-24-20-37(21-25-46)47-23-19-35(28-47)30(2)32-10-16-38(17-11-32)48-26-22-40(43)42(48)27-41(44)34-7-5-4-6-8-34;1-2/h4-8,10-17,19,22-23,26-28,30,37,39,43-45H,1,3,9,18,20-21,24-25H2,2H3;1-2H3/b42-27+,43-40+,44-41-;.
What are the key properties of (2E)-1-[4-[1-[1-[1-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperidin-4-yl]pyrrol-3-yl]ethyl]phenyl]-2-(2-imino-2-phenylethylidene)pyrrol-3-imine;ethane?
(2E)-1-[4-[1-[1-[1-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperidin-4-yl]pyrrol-3-yl]ethyl]phenyl]-2-(2-imino-2-phenylethylidene)pyrrol-3-imine;ethane has a molecular weight of 662.93 g/mol, XLogP of 10.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[4-[1-[1-[1-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperidin-4-yl]pyrrol-3-yl]ethyl]phenyl]-2-(2-imino-2-phenylethylidene)pyrrol-3-imine;ethane is sourced from PubChem (CID 177339022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).