1-[3-(cyclopropylmethoxy)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine;hydroiodide

C20H32IN3O2 — CID 111776367

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCc1c(O)ccc2c1CCCC2.I
InChIInChI=1S/C20H31N3O2.HI/c1-21-20(22-11-4-12-25-14-15-7-8-15)23-13-18-17-6-3-2-5-16(17)9-10-19(18)24;/h9-10,15,24H,2-8,11-14H2,1H3,(H2,21,22,23);1H
InChIKeySZWNVFUKNYSBKK-UHFFFAOYSA-N
MW473.40 g/mol
LogP3.37
Rot. Bonds8

About 1-[3-(cyclopropylmethoxy)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111776367) has the molecular formula C20H32IN3O2 and a molecular weight of 473.40 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111776367
Molecular FormulaC20H32IN3O2
Molecular Weight473.40 g/mol
Exact Mass473.15
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCc1c(O)ccc2c1CCCC2.I
InChIInChI=1S/C20H31N3O2.HI/c1-21-20(22-11-4-12-25-14-15-7-8-15)23-13-18-17-6-3-2-5-16(17)9-10-19(18)24;/h9-10,15,24H,2-8,11-14H2,1H3,(H2,21,22,23);1H
InChIKeySZWNVFUKNYSBKK-UHFFFAOYSA-N
XLogP3.37
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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'}

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Related Compounds

1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111776586
1-benzyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 110954544
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine
CID 111774556
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111392233
1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201013
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111391832
1-[3-(cyclopropylmethoxy)propyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111393311
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111390854
1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391340
1-[3-(cyclopropylmethoxy)propyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111197715

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine;hydroiodide (CID 111776367) is 1-[3-(cyclopropylmethoxy)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NCc1c(O)ccc2c1CCCC2.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is SZWNVFUKNYSBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2.HI/c1-21-20(22-11-4-12-25-14-15-7-8-15)23-13-18-17-6-3-2-5-16(17)9-10-19(18)24;/h9-10,15,24H,2-8,11-14H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 473.40 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111776367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).