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

C34H33ClN8O — CID 135965931

IUPAC2-[4-[3-chloro-4-[5-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-1H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\NC(C)C)c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6cc(/C(=N/[H])NC(C)C)ccc6[nH]5)c(Cl)c4)cc3)nc2c1
InChIInChI=1S/C34H33ClN8O/c1-18(2)38-31(36)21-7-13-27-29(15-21)42-33(40-27)20-5-9-23(10-6-20)44-24-11-12-25(26(35)17-24)34-41-28-14-8-22(16-30(28)43-34)32(37)39-19(3)4/h5-19H,1-4H3,(H2,36,38)(H2,37,39)(H,40,42)(H,41,43)
InChIKeyWJTAQQBGCZDLHY-UHFFFAOYSA-N
MW605.15 g/mol
LogP7.87
Rot. Bonds8

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

2-[4-[3-chloro-4-[5-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-1H-benzimidazole-5-carboximidamide (PubChem CID 135965931) has the molecular formula C34H33ClN8O and a molecular weight of 605.15 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-[5-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-1H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[4-[3-chloro-4-[5-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-1H-benzimidazole-5-carboximidamide
PubChem CID135965931
Molecular FormulaC34H33ClN8O
Molecular Weight605.15 g/mol
Exact Mass604.25
IUPAC Name2-[4-[3-chloro-4-[5-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-1H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\NC(C)C)c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6cc(/C(=N/[H])NC(C)C)ccc6[nH]5)c(Cl)c4)cc3)nc2c1
InChIInChI=1S/C34H33ClN8O/c1-18(2)38-31(36)21-7-13-27-29(15-21)42-33(40-27)20-5-9-23(10-6-20)44-24-11-12-25(26(35)17-24)34-41-28-14-8-22(16-30(28)43-34)32(37)39-19(3)4/h5-19H,1-4H3,(H2,36,38)(H2,37,39)(H,40,42)(H,41,43)
InChIKeyWJTAQQBGCZDLHY-UHFFFAOYSA-N
XLogP7.87
TPSA138.35 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500605.15
LogP ≤ 57.87
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-[5-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-1H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[4-[3-chloro-4-[5-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-1H-benzimidazole-5-carboximidamide (CID 135965931) is 2-[4-[3-chloro-4-[5-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-1H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[4-[3-chloro-4-[5-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-1H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[4-[3-chloro-4-[5-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-1H-benzimidazole-5-carboximidamide is [H]/N=C(\NC(C)C)c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6cc(/C(=N/[H])NC(C)C)ccc6[nH]5)c(Cl)c4)cc3)nc2c1.
What is the InChIKey of 2-[4-[3-chloro-4-[5-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-1H-benzimidazole-5-carboximidamide?
The InChIKey is WJTAQQBGCZDLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN8O/c1-18(2)38-31(36)21-7-13-27-29(15-21)42-33(40-27)20-5-9-23(10-6-20)44-24-11-12-25(26(35)17-24)34-41-28-14-8-22(16-30(28)43-34)32(37)39-19(3)4/h5-19H,1-4H3,(H2,36,38)(H2,37,39)(H,40,42)(H,41,43).
What are the key properties of 2-[4-[3-chloro-4-[5-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-1H-benzimidazole-5-carboximidamide?
2-[4-[3-chloro-4-[5-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-1H-benzimidazole-5-carboximidamide has a molecular weight of 605.15 g/mol, XLogP of 7.87, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-4-[5-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-N-propan-2-yl-1H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 135965931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).