1-cyclopropyl-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine

C18H29N3O — CID 110988963

IUPAC1-cyclopropyl-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COC(C)(C)C)c1)NC1CC1
InChIInChI=1S/C18H29N3O/c1-5-19-17(21-16-9-10-16)20-12-14-7-6-8-15(11-14)13-22-18(2,3)4/h6-8,11,16H,5,9-10,12-13H2,1-4H3,(H2,19,20,21)
InChIKeyWADYJYCXNOZOTP-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.22
Rot. Bonds6

About 1-cyclopropyl-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine

1-cyclopropyl-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine (PubChem CID 110988963) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-cyclopropyl-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-cyclopropyl-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
PubChem CID110988963
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name1-cyclopropyl-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COC(C)(C)C)c1)NC1CC1
InChIInChI=1S/C18H29N3O/c1-5-19-17(21-16-9-10-16)20-12-14-7-6-8-15(11-14)13-22-18(2,3)4/h6-8,11,16H,5,9-10,12-13H2,1-4H3,(H2,19,20,21)
InChIKeyWADYJYCXNOZOTP-UHFFFAOYSA-N
XLogP3.22
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1,3-diethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 110928028
1-(cyclopropylmethyl)-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 111868381
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256234
1-cyclopentyl-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 110990727
1-cyclopropyl-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110988653
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017119
1-ethyl-3-(3-methoxypropyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 110975712
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017118
1-cyclopropyl-3-ethyl-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 110988349
1-cyclopropyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 110988580
N-tert-butyl-3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110989128
1-cyclopropyl-3-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110987932

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine?
The IUPAC name of 1-cyclopropyl-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine (CID 110988963) is 1-cyclopropyl-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-cyclopropyl-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-cyclopropyl-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(COC(C)(C)C)c1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine?
The InChIKey is WADYJYCXNOZOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-5-19-17(21-16-9-10-16)20-12-14-7-6-8-15(11-14)13-22-18(2,3)4/h6-8,11,16H,5,9-10,12-13H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-cyclopropyl-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine?
1-cyclopropyl-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine has a molecular weight of 303.45 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine is sourced from PubChem (CID 110988963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).