1-[(6-chloro-3-pyridinyl)methyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide

C19H24ClIN4O — CID 111577338

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)nc1)NCc1ccccc1OCC1CC1.I
InChIInChI=1S/C19H23ClN4O.HI/c1-21-19(23-11-15-8-9-18(20)22-10-15)24-12-16-4-2-3-5-17(16)25-13-14-6-7-14;/h2-5,8-10,14H,6-7,11-13H2,1H3,(H2,21,23,24);1H
InChIKeyDBAYPWWRDBLOOB-UHFFFAOYSA-N
MW486.79 g/mol
LogP4.01
Rot. Bonds7

About 1-[(6-chloro-3-pyridinyl)methyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[(6-chloro-3-pyridinyl)methyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111577338) has the molecular formula C19H24ClIN4O and a molecular weight of 486.79 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111577338
Molecular FormulaC19H24ClIN4O
Molecular Weight486.79 g/mol
Exact Mass486.07
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)nc1)NCc1ccccc1OCC1CC1.I
InChIInChI=1S/C19H23ClN4O.HI/c1-21-19(23-11-15-8-9-18(20)22-10-15)24-12-16-4-2-3-5-17(16)25-13-14-6-7-14;/h2-5,8-10,14H,6-7,11-13H2,1H3,(H2,21,23,24);1H
InChIKeyDBAYPWWRDBLOOB-UHFFFAOYSA-N
XLogP4.01
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.79
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111576577
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111577922
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555263
1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111392769
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111576829
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111577118
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111577185
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111577568
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111576720
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111577008
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111577220
1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111576783

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111577338) is 1-[(6-chloro-3-pyridinyl)methyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(Cl)nc1)NCc1ccccc1OCC1CC1.I.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is DBAYPWWRDBLOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O.HI/c1-21-19(23-11-15-8-9-18(20)22-10-15)24-12-16-4-2-3-5-17(16)25-13-14-6-7-14;/h2-5,8-10,14H,6-7,11-13H2,1H3,(H2,21,23,24);1H.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[(6-chloro-3-pyridinyl)methyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 486.79 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111577338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).