2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine

C17H27N3O2 — CID 111816678

IUPAC2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CCCC2CC2)cc1OC
InChIInChI=1S/C17H27N3O2/c1-21-15-8-7-14(12-16(15)22-2)9-11-20-17(18)19-10-3-4-13-5-6-13/h7-8,12-13H,3-6,9-11H2,1-2H3,(H3,18,19,20)
InChIKeyDLYLKFRKDCDYIT-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.34
Rot. Bonds9

About 2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine

2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine (PubChem CID 111816678) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
PubChem CID111816678
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CCCC2CC2)cc1OC
InChIInChI=1S/C17H27N3O2/c1-21-15-8-7-14(12-16(15)22-2)9-11-20-17(18)19-10-3-4-13-5-6-13/h7-8,12-13H,3-6,9-11H2,1-2H3,(H3,18,19,20)
InChIKeyDLYLKFRKDCDYIT-UHFFFAOYSA-N
XLogP2.34
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.34
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'}

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Related Compounds

2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111025158
4-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111066112
1-(2-cyclopropylethyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111814647
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041844
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111099163
2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589993
2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111059979
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111036916
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111026113
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059760
1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111604646

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine (CID 111816678) is 2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine is COc1ccc(CCN/C(N)=N/CCCC2CC2)cc1OC.
What is the InChIKey of 2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The InChIKey is DLYLKFRKDCDYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-21-15-8-7-14(12-16(15)22-2)9-11-20-17(18)19-10-3-4-13-5-6-13/h7-8,12-13H,3-6,9-11H2,1-2H3,(H3,18,19,20).
What are the key properties of 2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine has a molecular weight of 305.42 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111816678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).