1-[3-(cyclopropylmethoxy)propyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine

C21H36N4O2 — CID 111392401

IUPAC1-[3-(cyclopropylmethoxy)propyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N(C)C)NCCCOCC1CC1
InChIInChI=1S/C21H36N4O2/c1-5-22-21(23-12-7-13-27-16-17-10-11-17)24-15-20(25(2)3)18-8-6-9-19(14-18)26-4/h6,8-9,14,17,20H,5,7,10-13,15-16H2,1-4H3,(H2,22,23,24)
InChIKeyQBDQAWJWVSTPIH-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.67
Rot. Bonds12

About 1-[3-(cyclopropylmethoxy)propyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine

1-[3-(cyclopropylmethoxy)propyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine (PubChem CID 111392401) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
PubChem CID111392401
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N(C)C)NCCCOCC1CC1
InChIInChI=1S/C21H36N4O2/c1-5-22-21(23-12-7-13-27-16-17-10-11-17)24-15-20(25(2)3)18-8-6-9-19(14-18)26-4/h6,8-9,14,17,20H,5,7,10-13,15-16H2,1-4H3,(H2,22,23,24)
InChIKeyQBDQAWJWVSTPIH-UHFFFAOYSA-N
XLogP2.67
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.67
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-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111986738
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249688
1-cyclopentyl-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
CID 110991683
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972491
1-[3-(cyclopropylmethoxy)propyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111391794
2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111406509
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137005
1-cyclopropyl-2-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine
CID 95573127
2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409344
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350626
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405307
2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 110975535

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine (CID 111392401) is 1-[3-(cyclopropylmethoxy)propyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine is CCN/C(=N\CC(c1cccc(OC)c1)N(C)C)NCCCOCC1CC1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine?
The InChIKey is QBDQAWJWVSTPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-5-22-21(23-12-7-13-27-16-17-10-11-17)24-15-20(25(2)3)18-8-6-9-19(14-18)26-4/h6,8-9,14,17,20H,5,7,10-13,15-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine?
1-[3-(cyclopropylmethoxy)propyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine has a molecular weight of 376.55 g/mol, XLogP of 2.67, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111392401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).