1-cyclopentyl-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine

C19H31N3O — CID 110990727

IUPAC1-cyclopentyl-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COC(C)C)c1)NC1CCCC1
InChIInChI=1S/C19H31N3O/c1-4-20-19(22-18-10-5-6-11-18)21-13-16-8-7-9-17(12-16)14-23-15(2)3/h7-9,12,15,18H,4-6,10-11,13-14H2,1-3H3,(H2,20,21,22)
InChIKeyVGBFTKMBEDQADM-UHFFFAOYSA-N
MW317.48 g/mol
LogP3.61
Rot. Bonds7

About 1-cyclopentyl-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine

1-cyclopentyl-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine (PubChem CID 110990727) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-cyclopentyl-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-cyclopentyl-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
PubChem CID110990727
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name1-cyclopentyl-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COC(C)C)c1)NC1CCCC1
InChIInChI=1S/C19H31N3O/c1-4-20-19(22-18-10-5-6-11-18)21-13-16-8-7-9-17(12-16)14-23-15(2)3/h7-9,12,15,18H,4-6,10-11,13-14H2,1-3H3,(H2,20,21,22)
InChIKeyVGBFTKMBEDQADM-UHFFFAOYSA-N
XLogP3.61
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.61
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-cyclopropyl-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
CID 110988963
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256234
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
CID 111998243
1-cyclopropyl-3-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110987932
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111392169
1-cyclopentyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-ethylguanidine
CID 111771218
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017119
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111524960
1-ethyl-3-(3-ethylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111997230
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;hydroiodide
CID 111017118
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111190300

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-cyclopentyl-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine (CID 110990727) is 1-cyclopentyl-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-cyclopentyl-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-cyclopentyl-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(COC(C)C)c1)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The InChIKey is VGBFTKMBEDQADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-4-20-19(22-18-10-5-6-11-18)21-13-16-8-7-9-17(12-16)14-23-15(2)3/h7-9,12,15,18H,4-6,10-11,13-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-cyclopentyl-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
1-cyclopentyl-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine has a molecular weight of 317.48 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110990727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).