1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine

C17H29N3O3 — CID 111545433

IUPAC1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC)c(OC)c1)NC(C)CC
InChIInChI=1S/C17H29N3O3/c1-6-12(3)20-17(18-7-2)19-11-14(21)13-8-9-15(22-4)16(10-13)23-5/h8-10,12,14,21H,6-7,11H2,1-5H3,(H2,18,19,20)
InChIKeyKMTOIYSSOFNBNO-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.09
Rot. Bonds8

About 1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine

1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine (PubChem CID 111545433) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
PubChem CID111545433
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC)c(OC)c1)NC(C)CC
InChIInChI=1S/C17H29N3O3/c1-6-12(3)20-17(18-7-2)19-11-14(21)13-8-9-15(22-4)16(10-13)23-5/h8-10,12,14,21H,6-7,11H2,1-5H3,(H2,18,19,20)
InChIKeyKMTOIYSSOFNBNO-UHFFFAOYSA-N
XLogP2.09
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.09
H-Bond Donors ≤ 53
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

2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine
CID 111981369
1-[1-(2,4-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111981176
1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine
CID 110944670
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235161
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(5-methylhexan-2-yl)guanidine
CID 111204538
2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111757302
2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111757330
1-[2-(2,5-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111989752
1-butan-2-yl-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide
CID 110945323
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236654
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386403
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine?
The IUPAC name of 1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine (CID 111545433) is 1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine.
What is the SMILES notation for 1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine?
The canonical SMILES for 1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine is CCN/C(=N\CC(O)c1ccc(OC)c(OC)c1)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine?
The InChIKey is KMTOIYSSOFNBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-6-12(3)20-17(18-7-2)19-11-14(21)13-8-9-15(22-4)16(10-13)23-5/h8-10,12,14,21H,6-7,11H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine?
1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine has a molecular weight of 323.44 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine is sourced from PubChem (CID 111545433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).