N'-pentan-3-yl-2-[4-[4-[6-[1-(pentan-3-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-3H-benzimidazole-5-carboximidamide

C39H43N7O — CID 165062251

IUPACN'-pentan-3-yl-2-[4-[4-[6-[1-(pentan-3-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-3H-benzimidazole-5-carboximidamide
SMILESC=C(NC(CC)CC)c1ccc2nc(-c3ccc(Oc4ccc(-c5nc6ccc(/C(N)=N/C(CC)CC)cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C39H43N7O/c1-6-29(7-2)41-24(5)27-14-20-33-35(22-27)45-38(43-33)25-10-16-31(17-11-25)47-32-18-12-26(13-19-32)39-44-34-21-15-28(23-36(34)46-39)37(40)42-30(8-3)9-4/h10-23,29-30,41H,5-9H2,1-4H3,(H2,40,42)(H,43,45)(H,44,46)
InChIKeyCCKFIUDZCOYSLA-UHFFFAOYSA-N
MW625.82 g/mol
LogP9.21
Rot. Bonds13

About N'-pentan-3-yl-2-[4-[4-[6-[1-(pentan-3-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-3H-benzimidazole-5-carboximidamide

N'-pentan-3-yl-2-[4-[4-[6-[1-(pentan-3-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 165062251) has the molecular formula C39H43N7O and a molecular weight of 625.82 g/mol. Its IUPAC name is N'-pentan-3-yl-2-[4-[4-[6-[1-(pentan-3-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound NameN'-pentan-3-yl-2-[4-[4-[6-[1-(pentan-3-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-3H-benzimidazole-5-carboximidamide
PubChem CID165062251
Molecular FormulaC39H43N7O
Molecular Weight625.82 g/mol
Exact Mass625.35
IUPAC NameN'-pentan-3-yl-2-[4-[4-[6-[1-(pentan-3-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-3H-benzimidazole-5-carboximidamide
SMILESC=C(NC(CC)CC)c1ccc2nc(-c3ccc(Oc4ccc(-c5nc6ccc(/C(N)=N/C(CC)CC)cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C39H43N7O/c1-6-29(7-2)41-24(5)27-14-20-33-35(22-27)45-38(43-33)25-10-16-31(17-11-25)47-32-18-12-26(13-19-32)39-44-34-21-15-28(23-36(34)46-39)37(40)42-30(8-3)9-4/h10-23,29-30,41H,5-9H2,1-4H3,(H2,40,42)(H,43,45)(H,44,46)
InChIKeyCCKFIUDZCOYSLA-UHFFFAOYSA-N
XLogP9.21
TPSA117.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.82
LogP ≤ 59.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-pentan-3-yl-2-[4-[4-[6-[1-(pentan-3-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-3H-benzimidazole-5-carboximidamide 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

2-[4-[N-methyl-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]anilino]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
CID 164947538
2-[2-bromo-4-[3-bromo-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
CID 165051541
2-[4-[2-fluoro-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]-2-methylphenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
CID 164980010
2-(4-fluorophenyl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
CID 4915580
N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 147189272
2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
CID 3007950
2-[4-[3-(diethylcarbamoyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide
CID 10274172
N'-hexyl-2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide;hydrochloride
CID 135925102
[2-[4-(4-ethylphenoxy)phenyl]-3H-benzimidazol-5-yl] carbamate
CID 69371809
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 11399319
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665

Frequently Asked Questions

What is the IUPAC name of N'-pentan-3-yl-2-[4-[4-[6-[1-(pentan-3-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of N'-pentan-3-yl-2-[4-[4-[6-[1-(pentan-3-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-3H-benzimidazole-5-carboximidamide (CID 165062251) is N'-pentan-3-yl-2-[4-[4-[6-[1-(pentan-3-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for N'-pentan-3-yl-2-[4-[4-[6-[1-(pentan-3-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for N'-pentan-3-yl-2-[4-[4-[6-[1-(pentan-3-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-3H-benzimidazole-5-carboximidamide is C=C(NC(CC)CC)c1ccc2nc(-c3ccc(Oc4ccc(-c5nc6ccc(/C(N)=N/C(CC)CC)cc6[nH]5)cc4)cc3)[nH]c2c1.
What is the InChIKey of N'-pentan-3-yl-2-[4-[4-[6-[1-(pentan-3-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is CCKFIUDZCOYSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N7O/c1-6-29(7-2)41-24(5)27-14-20-33-35(22-27)45-38(43-33)25-10-16-31(17-11-25)47-32-18-12-26(13-19-32)39-44-34-21-15-28(23-36(34)46-39)37(40)42-30(8-3)9-4/h10-23,29-30,41H,5-9H2,1-4H3,(H2,40,42)(H,43,45)(H,44,46).
What are the key properties of N'-pentan-3-yl-2-[4-[4-[6-[1-(pentan-3-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-3H-benzimidazole-5-carboximidamide?
N'-pentan-3-yl-2-[4-[4-[6-[1-(pentan-3-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 625.82 g/mol, XLogP of 9.21, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-pentan-3-yl-2-[4-[4-[6-[1-(pentan-3-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 165062251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).