1-[3-(cyclopropylmethoxy)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide

C19H28IN5O — CID 111390924

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCc1ccccc1-n1ccnc1.I
InChIInChI=1S/C19H27N5O.HI/c1-20-19(22-9-4-12-25-14-16-7-8-16)23-13-17-5-2-3-6-18(17)24-11-10-21-15-24;/h2-3,5-6,10-11,15-16H,4,7-9,12-14H2,1H3,(H2,20,22,23);1H
InChIKeyNLMNDDXPQAINMS-UHFFFAOYSA-N
MW469.37 g/mol
LogP2.97
Rot. Bonds9

About 1-[3-(cyclopropylmethoxy)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111390924) has the molecular formula C19H28IN5O and a molecular weight of 469.37 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111390924
Molecular FormulaC19H28IN5O
Molecular Weight469.37 g/mol
Exact Mass469.13
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCc1ccccc1-n1ccnc1.I
InChIInChI=1S/C19H27N5O.HI/c1-20-19(22-9-4-12-25-14-16-7-8-16)23-13-17-5-2-3-6-18(17)24-11-10-21-15-24;/h2-3,5-6,10-11,15-16H,4,7-9,12-14H2,1H3,(H2,20,22,23);1H
InChIKeyNLMNDDXPQAINMS-UHFFFAOYSA-N
XLogP2.97
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
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-(3-cyclohexyloxypropyl)-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111397048
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942606
1-[3-(cyclopropylmethoxy)propyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine
CID 111392181
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627066
1-[3-(azepan-1-yl)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111325304
1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954851
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359195
1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880778
1-cyclohexyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110959252
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193923
1-[(2-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237202
1-[3-(cyclopropylmethoxy)propyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111392119

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111390924) is 1-[3-(cyclopropylmethoxy)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NCc1ccccc1-n1ccnc1.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is NLMNDDXPQAINMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O.HI/c1-20-19(22-9-4-12-25-14-16-7-8-16)23-13-17-5-2-3-6-18(17)24-11-10-21-15-24;/h2-3,5-6,10-11,15-16H,4,7-9,12-14H2,1H3,(H2,20,22,23);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111390924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).