1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C21H33F3N4O2 — CID 111316232

IUPAC1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)c(OC)c1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C21H33F3N4O2/c1-5-25-20(27-17-8-10-28(11-9-17)15(2)3)26-13-16-6-7-18(19(12-16)29-4)30-14-21(22,23)24/h6-7,12,15,17H,5,8-11,13-14H2,1-4H3,(H2,25,26,27)
InChIKeyHIPNAUZPXNTPRC-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.56
Rot. Bonds8

About 1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111316232) has the molecular formula C21H33F3N4O2 and a molecular weight of 430.52 g/mol. Its IUPAC name is 1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111316232
Molecular FormulaC21H33F3N4O2
Molecular Weight430.52 g/mol
Exact Mass430.26
IUPAC Name1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)c(OC)c1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C21H33F3N4O2/c1-5-25-20(27-17-8-10-28(11-9-17)15(2)3)26-13-16-6-7-18(19(12-16)29-4)30-14-21(22,23)24/h6-7,12,15,17H,5,8-11,13-14H2,1-4H3,(H2,25,26,27)
InChIKeyHIPNAUZPXNTPRC-UHFFFAOYSA-N
XLogP3.56
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxy-4-propoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319044
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111784366
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111316712
methyl 5-[[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111318509
1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111870334
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111916173
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316742
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111784320
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111319344
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319213
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111234234
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318039

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111316232) is 1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is CCN/C(=N\Cc1ccc(OCC(F)(F)F)c(OC)c1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is HIPNAUZPXNTPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O2/c1-5-25-20(27-17-8-10-28(11-9-17)15(2)3)26-13-16-6-7-18(19(12-16)29-4)30-14-21(22,23)24/h6-7,12,15,17H,5,8-11,13-14H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 430.52 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111316232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).