1-[1-(3,4-diethoxyphenyl)ethyl]-3-(5-methoxypentyl)-2-methylguanidine

C20H35N3O3 — CID 111297707

IUPAC1-[1-(3,4-diethoxyphenyl)ethyl]-3-(5-methoxypentyl)-2-methylguanidine
SMILESCCOc1ccc(C(C)N/C(=N/C)NCCCCCOC)cc1OCC
InChIInChI=1S/C20H35N3O3/c1-6-25-18-12-11-17(15-19(18)26-7-2)16(3)23-20(21-4)22-13-9-8-10-14-24-5/h11-12,15-16H,6-10,13-14H2,1-5H3,(H2,21,22,23)
InChIKeyHZACJINENJJLSB-UHFFFAOYSA-N
MW365.52 g/mol
LogP3.53
Rot. Bonds12

About 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(5-methoxypentyl)-2-methylguanidine

1-[1-(3,4-diethoxyphenyl)ethyl]-3-(5-methoxypentyl)-2-methylguanidine (PubChem CID 111297707) has the molecular formula C20H35N3O3 and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(5-methoxypentyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-(5-methoxypentyl)-2-methylguanidine
PubChem CID111297707
Molecular FormulaC20H35N3O3
Molecular Weight365.52 g/mol
Exact Mass365.27
IUPAC Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-(5-methoxypentyl)-2-methylguanidine
SMILESCCOc1ccc(C(C)N/C(=N/C)NCCCCCOC)cc1OCC
InChIInChI=1S/C20H35N3O3/c1-6-25-18-12-11-17(15-19(18)26-7-2)16(3)23-20(21-4)22-13-9-8-10-14-24-5/h11-12,15-16H,6-10,13-14H2,1-5H3,(H2,21,22,23)
InChIKeyHZACJINENJJLSB-UHFFFAOYSA-N
XLogP3.53
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.53
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-(2-methoxyethyl)-2-methylguanidine
CID 111298235
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111297890
1-[3-(cyclopropylmethoxy)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111297786
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111297603
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 111298283
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111298238
1-[3-(benzenesulfonyl)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine
CID 111298307
N-[3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111297740
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111298476
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
N-tert-butyl-2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111298145

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(5-methoxypentyl)-2-methylguanidine?
The IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(5-methoxypentyl)-2-methylguanidine (CID 111297707) is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(5-methoxypentyl)-2-methylguanidine.
What is the SMILES notation for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(5-methoxypentyl)-2-methylguanidine?
The canonical SMILES for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(5-methoxypentyl)-2-methylguanidine is CCOc1ccc(C(C)N/C(=N/C)NCCCCCOC)cc1OCC.
What is the InChIKey of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(5-methoxypentyl)-2-methylguanidine?
The InChIKey is HZACJINENJJLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3/c1-6-25-18-12-11-17(15-19(18)26-7-2)16(3)23-20(21-4)22-13-9-8-10-14-24-5/h11-12,15-16H,6-10,13-14H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(5-methoxypentyl)-2-methylguanidine?
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(5-methoxypentyl)-2-methylguanidine has a molecular weight of 365.52 g/mol, XLogP of 3.53, 12 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-(5-methoxypentyl)-2-methylguanidine is sourced from PubChem (CID 111297707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).