1-butan-2-yl-3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine

C19H34N4O — CID 110945830

IUPAC1-butan-2-yl-3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCC(c1cccc(OC)c1)N(CC)CC
InChIInChI=1S/C19H34N4O/c1-7-15(4)22-19(20-5)21-14-18(23(8-2)9-3)16-11-10-12-17(13-16)24-6/h10-13,15,18H,7-9,14H2,1-6H3,(H2,20,21,22)
InChIKeyQJYSZDTUHOWUJZ-UHFFFAOYSA-N
MW334.51 g/mol
LogP3.04
Rot. Bonds9

About 1-butan-2-yl-3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine

1-butan-2-yl-3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 110945830) has the molecular formula C19H34N4O and a molecular weight of 334.51 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine
PubChem CID110945830
Molecular FormulaC19H34N4O
Molecular Weight334.51 g/mol
Exact Mass334.27
IUPAC Name1-butan-2-yl-3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCC(c1cccc(OC)c1)N(CC)CC
InChIInChI=1S/C19H34N4O/c1-7-15(4)22-19(20-5)21-14-18(23(8-2)9-3)16-11-10-12-17(13-16)24-6/h10-13,15,18H,7-9,14H2,1-6H3,(H2,20,21,22)
InChIKeyQJYSZDTUHOWUJZ-UHFFFAOYSA-N
XLogP3.04
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942362
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962191
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 134032738
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939983
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111037543
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314687
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111037506
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111698413
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473971
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111240309
1-butan-2-yl-3-[2-(4-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111545198
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244979

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-butan-2-yl-3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine (CID 110945830) is 1-butan-2-yl-3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-butan-2-yl-3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-butan-2-yl-3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine is CCC(C)N/C(=N\C)NCC(c1cccc(OC)c1)N(CC)CC.
What is the InChIKey of 1-butan-2-yl-3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is QJYSZDTUHOWUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O/c1-7-15(4)22-19(20-5)21-14-18(23(8-2)9-3)16-11-10-12-17(13-16)24-6/h10-13,15,18H,7-9,14H2,1-6H3,(H2,20,21,22).
What are the key properties of 1-butan-2-yl-3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine?
1-butan-2-yl-3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 334.51 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 110945830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).