1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C18H30IN3O3 — CID 111201013

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C18H29N3O3.HI/c1-19-18(20-9-4-10-24-13-14-5-6-14)21-12-15-7-8-16(22-2)17(11-15)23-3;/h7-8,11,14H,4-6,9-10,12-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyHJOXGZRKPKSLLH-UHFFFAOYSA-N
MW463.36 g/mol
LogP2.80
Rot. Bonds10

About 1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111201013) has the molecular formula C18H30IN3O3 and a molecular weight of 463.36 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111201013
Molecular FormulaC18H30IN3O3
Molecular Weight463.36 g/mol
Exact Mass463.13
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C18H29N3O3.HI/c1-19-18(20-9-4-10-24-13-14-5-6-14)21-12-15-7-8-16(22-2)17(11-15)23-3;/h7-8,11,14H,4-6,9-10,12-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyHJOXGZRKPKSLLH-UHFFFAOYSA-N
XLogP2.80
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 52.80
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-(cyclopropylmethoxy)propyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111393311
1-[3-(cyclopropylmethoxy)propyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111391698
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644173
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645773
1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391627
1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391340
1-benzyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 110954544
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646580
1-[3-(cyclopropylmethoxy)propyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111392788
1-[3-(cyclopropylmethoxy)propyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111390660
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111392233
1-[2-(cyclopropylmethoxy)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111762055

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111201013) is 1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is HJOXGZRKPKSLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3.HI/c1-19-18(20-9-4-10-24-13-14-5-6-14)21-12-15-7-8-16(22-2)17(11-15)23-3;/h7-8,11,14H,4-6,9-10,12-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 463.36 g/mol, XLogP of 2.80, 10 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-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111201013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).