N-propan-2-yl-2-[4-[5-[4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide

C38H36N8O — CID 135415331

IUPACN-propan-2-yl-2-[4-[5-[4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\NC(C)C)c1ccc2nc(-c3ccc(-c4ccc(-c5ccc(-c6nc7ccc(/C(=N/[H])NC(C)C)cc7[nH]6)cc5)o4)cc3)[nH]c2c1
InChIInChI=1S/C38H36N8O/c1-21(2)41-35(39)27-13-15-29-31(19-27)45-37(43-29)25-9-5-23(6-10-25)33-17-18-34(47-33)24-7-11-26(12-8-24)38-44-30-16-14-28(20-32(30)46-38)36(40)42-22(3)4/h5-22H,1-4H3,(H2,39,41)(H2,40,42)(H,43,45)(H,44,46)
InChIKeyJOMQWLDKDNLGEC-UHFFFAOYSA-N
MW620.76 g/mol
LogP8.35
Rot. Bonds8

About N-propan-2-yl-2-[4-[5-[4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide

N-propan-2-yl-2-[4-[5-[4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 135415331) has the molecular formula C38H36N8O and a molecular weight of 620.76 g/mol. Its IUPAC name is N-propan-2-yl-2-[4-[5-[4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound NameN-propan-2-yl-2-[4-[5-[4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide
PubChem CID135415331
Molecular FormulaC38H36N8O
Molecular Weight620.76 g/mol
Exact Mass620.30
IUPAC NameN-propan-2-yl-2-[4-[5-[4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\NC(C)C)c1ccc2nc(-c3ccc(-c4ccc(-c5ccc(-c6nc7ccc(/C(=N/[H])NC(C)C)cc7[nH]6)cc5)o4)cc3)[nH]c2c1
InChIInChI=1S/C38H36N8O/c1-21(2)41-35(39)27-13-15-29-31(19-27)45-37(43-29)25-9-5-23(6-10-25)33-17-18-34(47-33)24-7-11-26(12-8-24)38-44-30-16-14-28(20-32(30)46-38)36(40)42-22(3)4/h5-22H,1-4H3,(H2,39,41)(H2,40,42)(H,43,45)(H,44,46)
InChIKeyJOMQWLDKDNLGEC-UHFFFAOYSA-N
XLogP8.35
TPSA142.26 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.76
LogP ≤ 58.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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

2-(5-{4-[amino(Imino)methyl]phenyl}-2-Furyl)-1h-Benzimidazole-5-Carboximidamide
CID 459929
Fgi-103
CID 5477931
2-(4-{2-[1-(4-methyl-benzyl)-piperidin-2-yl]-ethoxy}-phenyl)-1H-benzoimidazole-5-carboxylic acid amide
CID 11576384
2-(4-(2-(1-(4-methoxybenzyl)piperidin-2-yl)ethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11576690
2-(4-{2-[1-(4-methyl-benzyl)-piperidin-4-yl]-ethoxy}-phenyl)-1H-benzoimidazole-5-carboxylic acid amide
CID 11691284
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-phenylethanone bromide
CID 162662789
2-[5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]furan-2-yl]-1H-benzimidazole
CID 3007934
(2E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile
CID 5290836
propan-2-yl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate
CID 5291127
2-(6-Methyl-1H-benzoimidazol-2-yl)-3-[5-(3-nitro-phenyl)-furan-2-yl]-acrylonitrile
CID 5291132
ethyl 4-{5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl}benzoate
CID 5291169
2-Dibenzofuran-2-yl-1H-benzoimidazole-5-carboxylic acid amide
CID 11427396

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-2-[4-[5-[4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of N-propan-2-yl-2-[4-[5-[4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide (CID 135415331) is N-propan-2-yl-2-[4-[5-[4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for N-propan-2-yl-2-[4-[5-[4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for N-propan-2-yl-2-[4-[5-[4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\NC(C)C)c1ccc2nc(-c3ccc(-c4ccc(-c5ccc(-c6nc7ccc(/C(=N/[H])NC(C)C)cc7[nH]6)cc5)o4)cc3)[nH]c2c1.
What is the InChIKey of N-propan-2-yl-2-[4-[5-[4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is JOMQWLDKDNLGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N8O/c1-21(2)41-35(39)27-13-15-29-31(19-27)45-37(43-29)25-9-5-23(6-10-25)33-17-18-34(47-33)24-7-11-26(12-8-24)38-44-30-16-14-28(20-32(30)46-38)36(40)42-22(3)4/h5-22H,1-4H3,(H2,39,41)(H2,40,42)(H,43,45)(H,44,46).
What are the key properties of N-propan-2-yl-2-[4-[5-[4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide?
N-propan-2-yl-2-[4-[5-[4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 620.76 g/mol, XLogP of 8.35, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-2-[4-[5-[4-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 135415331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).