1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine

C20H34N4O — CID 111017119

IUPAC1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/Cc2cccc(COC)c2)NCC)CC1
InChIInChI=1S/C20H34N4O/c1-4-11-24-12-9-19(10-13-24)23-20(21-5-2)22-15-17-7-6-8-18(14-17)16-25-3/h6-8,14,19H,4-5,9-13,15-16H2,1-3H3,(H2,21,22,23)
InChIKeyVZVNBSMMJZKOII-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.76
Rot. Bonds8

About 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine

1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111017119) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111017119
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/Cc2cccc(COC)c2)NCC)CC1
InChIInChI=1S/C20H34N4O/c1-4-11-24-12-9-19(10-13-24)23-20(21-5-2)22-15-17-7-6-8-18(14-17)16-25-3/h6-8,14,19H,4-5,9-13,15-16H2,1-3H3,(H2,21,22,23)
InChIKeyVZVNBSMMJZKOII-UHFFFAOYSA-N
XLogP2.76
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.76
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-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017118
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256234
1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019975
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
CID 111998243
1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017660
methyl 5-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111018211
N-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111019888
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019235
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111140359
1-cyclopropyl-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
CID 110988963
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111827153

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine (CID 111017119) is 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/Cc2cccc(COC)c2)NCC)CC1.
What is the InChIKey of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is VZVNBSMMJZKOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-4-11-24-12-9-19(10-13-24)23-20(21-5-2)22-15-17-7-6-8-18(14-17)16-25-3/h6-8,14,19H,4-5,9-13,15-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine?
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 346.52 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111017119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).