(3E)-2-cyclopropyl-1-[[4-(2-cyclopropyl-3H-pyrrol-5-yl)phenyl]methyl]-3-[1-[3-(1,1-difluoroethyl)phenyl]ethylidene]-1-[2-[4-(2,2-dimethylbut-3-enyl)phenyl]ethyl]guanidine;ethene

C44H52F2N4 — CID 142803138

IUPAC(3E)-2-cyclopropyl-1-[[4-(2-cyclopropyl-3H-pyrrol-5-yl)phenyl]methyl]-3-[1-[3-(1,1-difluoroethyl)phenyl]ethylidene]-1-[2-[4-(2,2-dimethylbut-3-enyl)phenyl]ethyl]guanidine;ethene
SMILESC=C.C=CC(C)(C)Cc1ccc(CCN(Cc2ccc(C3=CCC(C4CC4)=N3)cc2)C(/N=C(\C)c2cccc(C(C)(F)F)c2)=N\C2CC2)cc1
InChIInChI=1S/C42H48F2N4.C2H4/c1-6-41(3,4)27-31-12-10-30(11-13-31)24-25-48(28-32-14-16-33(17-15-32)38-22-23-39(47-38)34-18-19-34)40(46-37-20-21-37)45-29(2)35-8-7-9-36(26-35)42(5,43)44;1-2/h6-17,22,26,34,37H,1,18-21,23-25,27-28H2,2-5H3;1-2H2/b45-29+,46-40-;
InChIKeyUHLNJLYNKKGCON-ZLNGNYEUSA-N
MW674.92 g/mol
LogP11.02
Rot. Bonds13

About (3E)-2-cyclopropyl-1-[[4-(2-cyclopropyl-3H-pyrrol-5-yl)phenyl]methyl]-3-[1-[3-(1,1-difluoroethyl)phenyl]ethylidene]-1-[2-[4-(2,2-dimethylbut-3-enyl)phenyl]ethyl]guanidine;ethene

(3E)-2-cyclopropyl-1-[[4-(2-cyclopropyl-3H-pyrrol-5-yl)phenyl]methyl]-3-[1-[3-(1,1-difluoroethyl)phenyl]ethylidene]-1-[2-[4-(2,2-dimethylbut-3-enyl)phenyl]ethyl]guanidine;ethene (PubChem CID 142803138) has the molecular formula C44H52F2N4 and a molecular weight of 674.92 g/mol. Its IUPAC name is (3E)-2-cyclopropyl-1-[[4-(2-cyclopropyl-3H-pyrrol-5-yl)phenyl]methyl]-3-[1-[3-(1,1-difluoroethyl)phenyl]ethylidene]-1-[2-[4-(2,2-dimethylbut-3-enyl)phenyl]ethyl]guanidine;ethene.

Molecular Properties

Compound Name(3E)-2-cyclopropyl-1-[[4-(2-cyclopropyl-3H-pyrrol-5-yl)phenyl]methyl]-3-[1-[3-(1,1-difluoroethyl)phenyl]ethylidene]-1-[2-[4-(2,2-dimethylbut-3-enyl)phenyl]ethyl]guanidine;ethene
PubChem CID142803138
Molecular FormulaC44H52F2N4
Molecular Weight674.92 g/mol
Exact Mass674.42
IUPAC Name(3E)-2-cyclopropyl-1-[[4-(2-cyclopropyl-3H-pyrrol-5-yl)phenyl]methyl]-3-[1-[3-(1,1-difluoroethyl)phenyl]ethylidene]-1-[2-[4-(2,2-dimethylbut-3-enyl)phenyl]ethyl]guanidine;ethene
SMILESC=C.C=CC(C)(C)Cc1ccc(CCN(Cc2ccc(C3=CCC(C4CC4)=N3)cc2)C(/N=C(\C)c2cccc(C(C)(F)F)c2)=N\C2CC2)cc1
InChIInChI=1S/C42H48F2N4.C2H4/c1-6-41(3,4)27-31-12-10-30(11-13-31)24-25-48(28-32-14-16-33(17-15-32)38-22-23-39(47-38)34-18-19-34)40(46-37-20-21-37)45-29(2)35-8-7-9-36(26-35)42(5,43)44;1-2/h6-17,22,26,34,37H,1,18-21,23-25,27-28H2,2-5H3;1-2H2/b45-29+,46-40-;
InChIKeyUHLNJLYNKKGCON-ZLNGNYEUSA-N
XLogP11.02
TPSA40.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.92
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-difluoroethyl)-3-prop-1-en-2-ylbenzene
CID 134569595
3-amino-N-[2-(4-methylphenyl)ethyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 119805832
1-[3-(2,2-dimethylbut-3-enyl)phenyl]ethanone
CID 11816526
5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide
CID 68703247
N-benzyl-3-(trifluoromethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 42698347
N-[(4-methylphenyl)methyl]-N-prop-2-ynyl-3-(trifluoromethyl)benzamide
CID 52763877
1-[3-(1,1-difluoroethyl)phenyl]propan-1-one
CID 162577233
5-chloro-N-[(4-cyclopropyl-3-fluorophenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 68699676
N-[(4-carbamoylphenyl)methyl]-N-cyclopropyl-3-(trifluoromethyl)benzamide
CID 38363519
1-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]azetidin-1-yl]prop-2-en-1-one
CID 167677057
5-chloro-2-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 87542922
3-amino-N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 119805868

Frequently Asked Questions

What is the IUPAC name of (3E)-2-cyclopropyl-1-[[4-(2-cyclopropyl-3H-pyrrol-5-yl)phenyl]methyl]-3-[1-[3-(1,1-difluoroethyl)phenyl]ethylidene]-1-[2-[4-(2,2-dimethylbut-3-enyl)phenyl]ethyl]guanidine;ethene?
The IUPAC name of (3E)-2-cyclopropyl-1-[[4-(2-cyclopropyl-3H-pyrrol-5-yl)phenyl]methyl]-3-[1-[3-(1,1-difluoroethyl)phenyl]ethylidene]-1-[2-[4-(2,2-dimethylbut-3-enyl)phenyl]ethyl]guanidine;ethene (CID 142803138) is (3E)-2-cyclopropyl-1-[[4-(2-cyclopropyl-3H-pyrrol-5-yl)phenyl]methyl]-3-[1-[3-(1,1-difluoroethyl)phenyl]ethylidene]-1-[2-[4-(2,2-dimethylbut-3-enyl)phenyl]ethyl]guanidine;ethene.
What is the SMILES notation for (3E)-2-cyclopropyl-1-[[4-(2-cyclopropyl-3H-pyrrol-5-yl)phenyl]methyl]-3-[1-[3-(1,1-difluoroethyl)phenyl]ethylidene]-1-[2-[4-(2,2-dimethylbut-3-enyl)phenyl]ethyl]guanidine;ethene?
The canonical SMILES for (3E)-2-cyclopropyl-1-[[4-(2-cyclopropyl-3H-pyrrol-5-yl)phenyl]methyl]-3-[1-[3-(1,1-difluoroethyl)phenyl]ethylidene]-1-[2-[4-(2,2-dimethylbut-3-enyl)phenyl]ethyl]guanidine;ethene is C=C.C=CC(C)(C)Cc1ccc(CCN(Cc2ccc(C3=CCC(C4CC4)=N3)cc2)C(/N=C(\C)c2cccc(C(C)(F)F)c2)=N\C2CC2)cc1.
What is the InChIKey of (3E)-2-cyclopropyl-1-[[4-(2-cyclopropyl-3H-pyrrol-5-yl)phenyl]methyl]-3-[1-[3-(1,1-difluoroethyl)phenyl]ethylidene]-1-[2-[4-(2,2-dimethylbut-3-enyl)phenyl]ethyl]guanidine;ethene?
The InChIKey is UHLNJLYNKKGCON-ZLNGNYEUSA-N. The full InChI is InChI=1S/C42H48F2N4.C2H4/c1-6-41(3,4)27-31-12-10-30(11-13-31)24-25-48(28-32-14-16-33(17-15-32)38-22-23-39(47-38)34-18-19-34)40(46-37-20-21-37)45-29(2)35-8-7-9-36(26-35)42(5,43)44;1-2/h6-17,22,26,34,37H,1,18-21,23-25,27-28H2,2-5H3;1-2H2/b45-29+,46-40-;.
What are the key properties of (3E)-2-cyclopropyl-1-[[4-(2-cyclopropyl-3H-pyrrol-5-yl)phenyl]methyl]-3-[1-[3-(1,1-difluoroethyl)phenyl]ethylidene]-1-[2-[4-(2,2-dimethylbut-3-enyl)phenyl]ethyl]guanidine;ethene?
(3E)-2-cyclopropyl-1-[[4-(2-cyclopropyl-3H-pyrrol-5-yl)phenyl]methyl]-3-[1-[3-(1,1-difluoroethyl)phenyl]ethylidene]-1-[2-[4-(2,2-dimethylbut-3-enyl)phenyl]ethyl]guanidine;ethene has a molecular weight of 674.92 g/mol, XLogP of 11.02, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-cyclopropyl-1-[[4-(2-cyclopropyl-3H-pyrrol-5-yl)phenyl]methyl]-3-[1-[3-(1,1-difluoroethyl)phenyl]ethylidene]-1-[2-[4-(2,2-dimethylbut-3-enyl)phenyl]ethyl]guanidine;ethene is sourced from PubChem (CID 142803138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).