3-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

C23H32IN7O — CID 111352243

IUPAC3-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESCCN/C(=N\CCCn1c(C)nc2ccccc21)NCCC(=O)Nc1cccc(C)n1.I
InChIInChI=1S/C23H31N7O.HI/c1-4-24-23(26-15-13-22(31)29-21-12-7-9-17(2)27-21)25-14-8-16-30-18(3)28-19-10-5-6-11-20(19)30;/h5-7,9-12H,4,8,13-16H2,1-3H3,(H2,24,25,26)(H,27,29,31);1H
InChIKeyHNRIUOXPKKAWQC-UHFFFAOYSA-N
MW549.46 g/mol
LogP3.64
Rot. Bonds9

About 3-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

3-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111352243) has the molecular formula C23H32IN7O and a molecular weight of 549.46 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
PubChem CID111352243
Molecular FormulaC23H32IN7O
Molecular Weight549.46 g/mol
Exact Mass549.17
IUPAC Name3-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESCCN/C(=N\CCCn1c(C)nc2ccccc21)NCCC(=O)Nc1cccc(C)n1.I
InChIInChI=1S/C23H31N7O.HI/c1-4-24-23(26-15-13-22(31)29-21-12-7-9-17(2)27-21)25-14-8-16-30-18(3)28-19-10-5-6-11-20(19)30;/h5-7,9-12H,4,8,13-16H2,1-3H3,(H2,24,25,26)(H,27,29,31);1H
InChIKeyHNRIUOXPKKAWQC-UHFFFAOYSA-N
XLogP3.64
TPSA96.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.46
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111352873
N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111352723
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343596
1-ethyl-3-(2-hydroxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352894
3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111626533
2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111150183
3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 110942643
3-[[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111387204
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626502
N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide
CID 111351778
3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 110942644
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111353096

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The IUPAC name of 3-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111352243) is 3-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCC(=O)Nc1cccc(C)n1.I.
What is the InChIKey of 3-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The InChIKey is HNRIUOXPKKAWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O.HI/c1-4-24-23(26-15-13-22(31)29-21-12-7-9-17(2)27-21)25-14-8-16-30-18(3)28-19-10-5-6-11-20(19)30;/h5-7,9-12H,4,8,13-16H2,1-3H3,(H2,24,25,26)(H,27,29,31);1H.
What are the key properties of 3-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
3-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 549.46 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111352243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).