1-cyclohexyl-2-[3-[[4-(1,1-diamino-2-iodoethyl)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid

C29H32IN5O2 — CID 89380438

IUPAC1-cyclohexyl-2-[3-[[4-(1,1-diamino-2-iodoethyl)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid
SMILESNC(N)(CI)c1ccc(NCc2cccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c2)cc1
InChIInChI=1S/C29H32IN5O2/c30-18-29(31,32)22-10-12-23(13-11-22)33-17-19-5-4-6-20(15-19)27-34-25-16-21(28(36)37)9-14-26(25)35(27)24-7-2-1-3-8-24/h4-6,9-16,24,33H,1-3,7-8,17-18,31-32H2,(H,36,37)
InChIKeyOJRDAGPEFBFGDU-UHFFFAOYSA-N
MW609.51 g/mol
LogP6.02
Rot. Bonds8

About 1-cyclohexyl-2-[3-[[4-(1,1-diamino-2-iodoethyl)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[3-[[4-(1,1-diamino-2-iodoethyl)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 89380438) has the molecular formula C29H32IN5O2 and a molecular weight of 609.51 g/mol. Its IUPAC name is 1-cyclohexyl-2-[3-[[4-(1,1-diamino-2-iodoethyl)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[3-[[4-(1,1-diamino-2-iodoethyl)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid
PubChem CID89380438
Molecular FormulaC29H32IN5O2
Molecular Weight609.51 g/mol
Exact Mass609.16
IUPAC Name1-cyclohexyl-2-[3-[[4-(1,1-diamino-2-iodoethyl)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid
SMILESNC(N)(CI)c1ccc(NCc2cccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c2)cc1
InChIInChI=1S/C29H32IN5O2/c30-18-29(31,32)22-10-12-23(13-11-22)33-17-19-5-4-6-20(15-19)27-34-25-16-21(28(36)37)9-14-26(25)35(27)24-7-2-1-3-8-24/h4-6,9-16,24,33H,1-3,7-8,17-18,31-32H2,(H,36,37)
InChIKeyOJRDAGPEFBFGDU-UHFFFAOYSA-N
XLogP6.02
TPSA119.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.51
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[3-[[4-(1,1-diamino-2-iodoethyl)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[3-[[4-(1,1-diamino-2-iodoethyl)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid (CID 89380438) is 1-cyclohexyl-2-[3-[[4-(1,1-diamino-2-iodoethyl)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[3-[[4-(1,1-diamino-2-iodoethyl)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[3-[[4-(1,1-diamino-2-iodoethyl)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid is NC(N)(CI)c1ccc(NCc2cccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c2)cc1.
What is the InChIKey of 1-cyclohexyl-2-[3-[[4-(1,1-diamino-2-iodoethyl)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is OJRDAGPEFBFGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32IN5O2/c30-18-29(31,32)22-10-12-23(13-11-22)33-17-19-5-4-6-20(15-19)27-34-25-16-21(28(36)37)9-14-26(25)35(27)24-7-2-1-3-8-24/h4-6,9-16,24,33H,1-3,7-8,17-18,31-32H2,(H,36,37).
What are the key properties of 1-cyclohexyl-2-[3-[[4-(1,1-diamino-2-iodoethyl)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[3-[[4-(1,1-diamino-2-iodoethyl)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 609.51 g/mol, XLogP of 6.02, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[3-[[4-(1,1-diamino-2-iodoethyl)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 89380438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).