1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide

C18H30IN3O2 — CID 111249688

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCCOCC1CC1.I
InChIInChI=1S/C18H29N3O2.HI/c1-3-19-18(20-10-5-11-23-14-15-8-9-15)21-13-16-6-4-7-17(12-16)22-2;/h4,6-7,12,15H,3,5,8-11,13-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyRNTCQGQYHVPTPS-UHFFFAOYSA-N
MW447.36 g/mol
LogP3.18
Rot. Bonds10

About 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111249688) has the molecular formula C18H30IN3O2 and a molecular weight of 447.36 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111249688
Molecular FormulaC18H30IN3O2
Molecular Weight447.36 g/mol
Exact Mass447.14
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCCOCC1CC1.I
InChIInChI=1S/C18H29N3O2.HI/c1-3-19-18(20-10-5-11-23-14-15-8-9-15)21-13-16-6-4-7-17(12-16)22-2;/h4,6-7,12,15H,3,5,8-11,13-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyRNTCQGQYHVPTPS-UHFFFAOYSA-N
XLogP3.18
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648106
3-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111392184
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111392169
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644325
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 75420924
1-[3-(cyclopropylmethoxy)propyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111392810
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642721
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643865
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111246563
1-ethyl-3-(5-methoxypentyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111251257
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111250472
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647418

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111249688) is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1)NCCCOCC1CC1.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is RNTCQGQYHVPTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.HI/c1-3-19-18(20-10-5-11-23-14-15-8-9-15)21-13-16-6-4-7-17(12-16)22-2;/h4,6-7,12,15H,3,5,8-11,13-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 447.36 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111249688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).