1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine

C20H34N4O — CID 111576777

IUPAC1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccccc1OCC1CC1)NCC(C)(C)CN(C)C
InChIInChI=1S/C20H34N4O/c1-20(2,15-24(4)5)14-23-19(21-3)22-12-17-8-6-7-9-18(17)25-13-16-10-11-16/h6-9,16H,10-15H2,1-5H3,(H2,21,22,23)
InChIKeySBQVFNSTGPYQHD-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.73
Rot. Bonds9

About 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine (PubChem CID 111576777) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine
PubChem CID111576777
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccccc1OCC1CC1)NCC(C)(C)CN(C)C
InChIInChI=1S/C20H34N4O/c1-20(2,15-24(4)5)14-23-19(21-3)22-12-17-8-6-7-9-18(17)25-13-16-10-11-16/h6-9,16H,10-15H2,1-5H3,(H2,21,22,23)
InChIKeySBQVFNSTGPYQHD-UHFFFAOYSA-N
XLogP2.73
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-propylguanidine
CID 111577185
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-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111577393
1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111576783
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986062
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111577189
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111577008
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine
CID 109403750
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
CID 111577391
1-(2-cyclopropylethyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111604708
1-[(6-chloro-3-pyridinyl)methyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111577338
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111576836

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine (CID 111576777) is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine is C/N=C(/NCc1ccccc1OCC1CC1)NCC(C)(C)CN(C)C.
What is the InChIKey of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine?
The InChIKey is SBQVFNSTGPYQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-20(2,15-24(4)5)14-23-19(21-3)22-12-17-8-6-7-9-18(17)25-13-16-10-11-16/h6-9,16H,10-15H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine?
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine has a molecular weight of 346.52 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine is sourced from PubChem (CID 111576777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).