1-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide

C15H23ClIN3 — CID 111792981

IUPAC1-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCC1CC1)NCc1cccc(Cl)c1.I
InChIInChI=1S/C15H22ClN3.HI/c1-17-15(18-9-3-5-12-7-8-12)19-11-13-4-2-6-14(16)10-13;/h2,4,6,10,12H,3,5,7-9,11H2,1H3,(H2,17,18,19);1H
InChIKeyQLBZJIMSNOPBFB-UHFFFAOYSA-N
MW407.73 g/mol
LogP3.81
Rot. Bonds6

About 1-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide

1-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 111792981) has the molecular formula C15H23ClIN3 and a molecular weight of 407.73 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide
PubChem CID111792981
Molecular FormulaC15H23ClIN3
Molecular Weight407.73 g/mol
Exact Mass407.06
IUPAC Name1-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCC1CC1)NCc1cccc(Cl)c1.I
InChIInChI=1S/C15H22ClN3.HI/c1-17-15(18-9-3-5-12-7-8-12)19-11-13-4-2-6-14(16)10-13;/h2,4,6,10,12H,3,5,7-9,11H2,1H3,(H2,17,18,19);1H
InChIKeyQLBZJIMSNOPBFB-UHFFFAOYSA-N
XLogP3.81
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.73
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine
CID 111792982
1-[(3-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine
CID 111946979
1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111176582
1-(3-cyclopropylpropyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111794203
1-[4-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111176425
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391340
1-[(3-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111176346
4-chloro-N-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111176187
1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111775647
2-[3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111947238
1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111149807

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide (CID 111792981) is 1-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCCC1CC1)NCc1cccc(Cl)c1.I.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is QLBZJIMSNOPBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3.HI/c1-17-15(18-9-3-5-12-7-8-12)19-11-13-4-2-6-14(16)10-13;/h2,4,6,10,12H,3,5,7-9,11H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide?
1-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 407.73 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111792981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).