N-butan-2-yl-4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C25H35IN6O — CID 111352191

IUPACN-butan-2-yl-4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCC(C)NC(=O)c1ccc(CN/C(=N\C)NCCCn2c(C)nc3ccccc32)cc1.I
InChIInChI=1S/C25H34N6O.HI/c1-5-18(2)29-24(32)21-13-11-20(12-14-21)17-28-25(26-4)27-15-8-16-31-19(3)30-22-9-6-7-10-23(22)31;/h6-7,9-14,18H,5,8,15-17H2,1-4H3,(H,29,32)(H2,26,27,28);1H
InChIKeyOTBGJTGKJNKAPH-UHFFFAOYSA-N
MW562.50 g/mol
LogP4.25
Rot. Bonds9

About N-butan-2-yl-4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

N-butan-2-yl-4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111352191) has the molecular formula C25H35IN6O and a molecular weight of 562.50 g/mol. Its IUPAC name is N-butan-2-yl-4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111352191
Molecular FormulaC25H35IN6O
Molecular Weight562.50 g/mol
Exact Mass562.19
IUPAC NameN-butan-2-yl-4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCC(C)NC(=O)c1ccc(CN/C(=N\C)NCCCn2c(C)nc3ccccc32)cc1.I
InChIInChI=1S/C25H34N6O.HI/c1-5-18(2)29-24(32)21-13-11-20(12-14-21)17-28-25(26-4)27-15-8-16-31-19(3)30-22-9-6-7-10-23(22)31;/h6-7,9-14,18H,5,8,15-17H2,1-4H3,(H,29,32)(H2,26,27,28);1H
InChIKeyOTBGJTGKJNKAPH-UHFFFAOYSA-N
XLogP4.25
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.50
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111353234
N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111353071
N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide
CID 111353072
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111352602
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352692
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352825
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111352350
1-butan-2-yl-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110944738
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111796503
N-[4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111352631
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245028
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111352769

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butan-2-yl-4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111352191) is N-butan-2-yl-4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is CCC(C)NC(=O)c1ccc(CN/C(=N\C)NCCCn2c(C)nc3ccccc32)cc1.I.
What is the InChIKey of N-butan-2-yl-4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is OTBGJTGKJNKAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O.HI/c1-5-18(2)29-24(32)21-13-11-20(12-14-21)17-28-25(26-4)27-15-8-16-31-19(3)30-22-9-6-7-10-23(22)31;/h6-7,9-14,18H,5,8,15-17H2,1-4H3,(H,29,32)(H2,26,27,28);1H.
What are the key properties of N-butan-2-yl-4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-butan-2-yl-4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 562.50 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111352191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).