2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide

C18H33ClIN5 — CID 111692007

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCCCN(C(C)C)C(C)C.I
InChIInChI=1S/C18H32ClN5.HI/c1-6-20-18(23-13-16-8-9-17(19)22-12-16)21-10-7-11-24(14(2)3)15(4)5;/h8-9,12,14-15H,6-7,10-11,13H2,1-5H3,(H2,20,21,23);1H
InChIKeyCRPBFZSBSUUMST-UHFFFAOYSA-N
MW481.85 g/mol
LogP3.92
Rot. Bonds9

About 2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide

2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide (PubChem CID 111692007) has the molecular formula C18H33ClIN5 and a molecular weight of 481.85 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
PubChem CID111692007
Molecular FormulaC18H33ClIN5
Molecular Weight481.85 g/mol
Exact Mass481.15
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCCCN(C(C)C)C(C)C.I
InChIInChI=1S/C18H32ClN5.HI/c1-6-20-18(23-13-16-8-9-17(19)22-12-16)21-10-7-11-24(14(2)3)15(4)5;/h8-9,12,14-15H,6-7,10-11,13H2,1-5H3,(H2,20,21,23);1H
InChIKeyCRPBFZSBSUUMST-UHFFFAOYSA-N
XLogP3.92
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.85
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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'}

Analyze 2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580072
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111692803
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111691331
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905546
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-ethylbutyl)guanidine
CID 111891297
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111692819
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
CID 111195887
1-benzyl-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110954805
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111692488
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704063
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950097
1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 111357504

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide (CID 111692007) is 2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cl)nc1)NCCCN(C(C)C)C(C)C.I.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide?
The InChIKey is CRPBFZSBSUUMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32ClN5.HI/c1-6-20-18(23-13-16-8-9-17(19)22-12-16)21-10-7-11-24(14(2)3)15(4)5;/h8-9,12,14-15H,6-7,10-11,13H2,1-5H3,(H2,20,21,23);1H.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide?
2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide has a molecular weight of 481.85 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111692007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).