1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine

C17H29N3O3 — CID 111298235

IUPAC1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
SMILESCCOc1ccc(C(C)N/C(=N/C)NCCOC)cc1OCC
InChIInChI=1S/C17H29N3O3/c1-6-22-15-9-8-14(12-16(15)23-7-2)13(3)20-17(18-4)19-10-11-21-5/h8-9,12-13H,6-7,10-11H2,1-5H3,(H2,18,19,20)
InChIKeyQTSRWCQWNVFKSP-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.36
Rot. Bonds9

About 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine

1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine (PubChem CID 111298235) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
PubChem CID111298235
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
SMILESCCOc1ccc(C(C)N/C(=N/C)NCCOC)cc1OCC
InChIInChI=1S/C17H29N3O3/c1-6-22-15-9-8-14(12-16(15)23-7-2)13(3)20-17(18-4)19-10-11-21-5/h8-9,12-13H,6-7,10-11H2,1-5H3,(H2,18,19,20)
InChIKeyQTSRWCQWNVFKSP-UHFFFAOYSA-N
XLogP2.36
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3,4-diethoxyphenyl)ethyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111297707
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111297890
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111298238
tert-butyl N-[2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111298494
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111297881
1-[3-(cyclopropylmethoxy)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111297786
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111541968
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 111298283
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111297603
N-tert-butyl-2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111298145
N-cyclopentyl-3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111298094
1-[3-(benzenesulfonyl)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine
CID 111298307

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine?
The IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine (CID 111298235) is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine is CCOc1ccc(C(C)N/C(=N/C)NCCOC)cc1OCC.
What is the InChIKey of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine?
The InChIKey is QTSRWCQWNVFKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-6-22-15-9-8-14(12-16(15)23-7-2)13(3)20-17(18-4)19-10-11-21-5/h8-9,12-13H,6-7,10-11H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine?
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine has a molecular weight of 323.44 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine is sourced from PubChem (CID 111298235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).