[1-[(E)-2-aminopent-2-enyl]-2-(3-methoxyphenyl)benzimidazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;ethane;2-propylguanidine

C36H49FN8O2 — CID 143663417

IUPAC[1-[(E)-2-aminopent-2-enyl]-2-(3-methoxyphenyl)benzimidazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;ethane;2-propylguanidine
SMILESCC.CC/C=C(/N)Cn1c(-c2cccc(OC)c2)nc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21.CCCN=C(N)N
InChIInChI=1S/C30H32FN5O2.C4H11N3.C2H6/c1-3-5-24(32)20-36-28-13-8-22(19-27(28)33-29(36)21-6-4-7-26(18-21)38-2)30(37)35-16-14-34(15-17-35)25-11-9-23(31)10-12-25;1-2-3-7-4(5)6;1-2/h4-13,18-19H,3,14-17,20,32H2,1-2H3;2-3H2,1H3,(H4,5,6,7);1-2H3/b24-5+;;
InChIKeyAZKSCIUKGAOSJO-ZGWMFPSGSA-N
MW644.84 g/mol
LogP5.76
Rot. Bonds9

About [1-[(E)-2-aminopent-2-enyl]-2-(3-methoxyphenyl)benzimidazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;ethane;2-propylguanidine

[1-[(E)-2-aminopent-2-enyl]-2-(3-methoxyphenyl)benzimidazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;ethane;2-propylguanidine (PubChem CID 143663417) has the molecular formula C36H49FN8O2 and a molecular weight of 644.84 g/mol. Its IUPAC name is [1-[(E)-2-aminopent-2-enyl]-2-(3-methoxyphenyl)benzimidazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;ethane;2-propylguanidine.

Molecular Properties

Compound Name[1-[(E)-2-aminopent-2-enyl]-2-(3-methoxyphenyl)benzimidazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;ethane;2-propylguanidine
PubChem CID143663417
Molecular FormulaC36H49FN8O2
Molecular Weight644.84 g/mol
Exact Mass644.40
IUPAC Name[1-[(E)-2-aminopent-2-enyl]-2-(3-methoxyphenyl)benzimidazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;ethane;2-propylguanidine
SMILESCC.CC/C=C(/N)Cn1c(-c2cccc(OC)c2)nc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21.CCCN=C(N)N
InChIInChI=1S/C30H32FN5O2.C4H11N3.C2H6/c1-3-5-24(32)20-36-28-13-8-22(19-27(28)33-29(36)21-6-4-7-26(18-21)38-2)30(37)35-16-14-34(15-17-35)25-11-9-23(31)10-12-25;1-2-3-7-4(5)6;1-2/h4-13,18-19H,3,14-17,20,32H2,1-2H3;2-3H2,1H3,(H4,5,6,7);1-2H3/b24-5+;;
InChIKeyAZKSCIUKGAOSJO-ZGWMFPSGSA-N
XLogP5.76
TPSA141.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.84
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide
CID 69224384
2-[2-[3-(4-chlorophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-(diaminomethylideneamino)pentanamide
CID 69194269
(2R)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyphenyl]benzimidazol-1-yl]pentanamide
CID 143663505
5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenoxyphenyl)benzimidazol-1-yl]pentanamide
CID 69188541
2-[(4S)-4-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenyl-1H-imidazol-5-yl)benzimidazol-1-yl]-5-oxopentyl]guanidine
CID 143663450
1-(2-amino-2-oxoethyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;ethane;2-propylguanidine
CID 143663437
[2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 22523647
[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 46319075
(3-methoxyphenyl)-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]methanone
CID 110643374
[4-(4-fluorophenyl)piperazin-1-yl]-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methanone
CID 42270073
4-(4-fluorophenyl)-N'-[3-(3-methoxyphenyl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111099363
[1-[(3-methoxyphenyl)methyl]benzotriazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 53111343

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-2-aminopent-2-enyl]-2-(3-methoxyphenyl)benzimidazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;ethane;2-propylguanidine?
The IUPAC name of [1-[(E)-2-aminopent-2-enyl]-2-(3-methoxyphenyl)benzimidazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;ethane;2-propylguanidine (CID 143663417) is [1-[(E)-2-aminopent-2-enyl]-2-(3-methoxyphenyl)benzimidazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;ethane;2-propylguanidine.
What is the SMILES notation for [1-[(E)-2-aminopent-2-enyl]-2-(3-methoxyphenyl)benzimidazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;ethane;2-propylguanidine?
The canonical SMILES for [1-[(E)-2-aminopent-2-enyl]-2-(3-methoxyphenyl)benzimidazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;ethane;2-propylguanidine is CC.CC/C=C(/N)Cn1c(-c2cccc(OC)c2)nc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21.CCCN=C(N)N.
What is the InChIKey of [1-[(E)-2-aminopent-2-enyl]-2-(3-methoxyphenyl)benzimidazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;ethane;2-propylguanidine?
The InChIKey is AZKSCIUKGAOSJO-ZGWMFPSGSA-N. The full InChI is InChI=1S/C30H32FN5O2.C4H11N3.C2H6/c1-3-5-24(32)20-36-28-13-8-22(19-27(28)33-29(36)21-6-4-7-26(18-21)38-2)30(37)35-16-14-34(15-17-35)25-11-9-23(31)10-12-25;1-2-3-7-4(5)6;1-2/h4-13,18-19H,3,14-17,20,32H2,1-2H3;2-3H2,1H3,(H4,5,6,7);1-2H3/b24-5+;;.
What are the key properties of [1-[(E)-2-aminopent-2-enyl]-2-(3-methoxyphenyl)benzimidazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;ethane;2-propylguanidine?
[1-[(E)-2-aminopent-2-enyl]-2-(3-methoxyphenyl)benzimidazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;ethane;2-propylguanidine has a molecular weight of 644.84 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-2-aminopent-2-enyl]-2-(3-methoxyphenyl)benzimidazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;ethane;2-propylguanidine is sourced from PubChem (CID 143663417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).