1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine

C20H35N5O — CID 109390784

IUPAC1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine
SMILESCCOC1CC(N/C(=N/C)NCc2ccnc(N(C)C)c2)C1(CC)CC
InChIInChI=1S/C20H35N5O/c1-7-20(8-2)16(13-17(20)26-9-3)24-19(21-4)23-14-15-10-11-22-18(12-15)25(5)6/h10-12,16-17H,7-9,13-14H2,1-6H3,(H2,21,23,24)
InChIKeyVSBOQQQVJZQIAY-UHFFFAOYSA-N
MW361.53 g/mol
LogP2.80
Rot. Bonds8

About 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine (PubChem CID 109390784) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine
PubChem CID109390784
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine
SMILESCCOC1CC(N/C(=N/C)NCc2ccnc(N(C)C)c2)C1(CC)CC
InChIInChI=1S/C20H35N5O/c1-7-20(8-2)16(13-17(20)26-9-3)24-19(21-4)23-14-15-10-11-22-18(12-15)25(5)6/h10-12,16-17H,7-9,13-14H2,1-6H3,(H2,21,23,24)
InChIKeyVSBOQQQVJZQIAY-UHFFFAOYSA-N
XLogP2.80
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.80
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-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide
CID 109390783
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 109390538
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 109390304
2-(dimethylamino)-N-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109390703
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109390705
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 109390290
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 109390749
2-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 109390848
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 75469723
1-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 98562532
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 84589960
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-(2-pyridin-3-ylethyl)guanidine
CID 109390662

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine?
The IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine (CID 109390784) is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine.
What is the SMILES notation for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine?
The canonical SMILES for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine is CCOC1CC(N/C(=N/C)NCc2ccnc(N(C)C)c2)C1(CC)CC.
What is the InChIKey of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine?
The InChIKey is VSBOQQQVJZQIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O/c1-7-20(8-2)16(13-17(20)26-9-3)24-19(21-4)23-14-15-10-11-22-18(12-15)25(5)6/h10-12,16-17H,7-9,13-14H2,1-6H3,(H2,21,23,24).
What are the key properties of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine?
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine has a molecular weight of 361.53 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine is sourced from PubChem (CID 109390784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).