1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine

C20H34N4O2 — CID 111577391

IUPAC1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
SMILESC/N=C(\NCCCN(C)CCOC)NCc1ccccc1OCC1CC1
InChIInChI=1S/C20H34N4O2/c1-21-20(22-11-6-12-24(2)13-14-25-3)23-15-18-7-4-5-8-19(18)26-16-17-9-10-17/h4-5,7-8,17H,6,9-16H2,1-3H3,(H2,21,22,23)
InChIKeyWWDAVRNXCHQMSW-UHFFFAOYSA-N
MW362.52 g/mol
LogP2.11
Rot. Bonds12

About 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine (PubChem CID 111577391) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
PubChem CID111577391
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
SMILESC/N=C(\NCCCN(C)CCOC)NCc1ccccc1OCC1CC1
InChIInChI=1S/C20H34N4O2/c1-21-20(22-11-6-12-24(2)13-14-25-3)23-15-18-7-4-5-8-19(18)26-16-17-9-10-17/h4-5,7-8,17H,6,9-16H2,1-3H3,(H2,21,22,23)
InChIKeyWWDAVRNXCHQMSW-UHFFFAOYSA-N
XLogP2.11
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.11
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'}

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Related Compounds

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111577393
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111577749
1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111576783
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847482
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111577169
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111577185
1-[(2-ethoxyphenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111651229
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111577774
1-[(2-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111266946
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111577205
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111577189
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111577617

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine (CID 111577391) is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine is C/N=C(\NCCCN(C)CCOC)NCc1ccccc1OCC1CC1.
What is the InChIKey of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine?
The InChIKey is WWDAVRNXCHQMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-21-20(22-11-6-12-24(2)13-14-25-3)23-15-18-7-4-5-8-19(18)26-16-17-9-10-17/h4-5,7-8,17H,6,9-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine?
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine has a molecular weight of 362.52 g/mol, XLogP of 2.11, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine is sourced from PubChem (CID 111577391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).