1,1-diethyl-2-[3-(4-methoxyphenyl)butyl]guanidine

C16H27N3O — CID 111818422

IUPAC1,1-diethyl-2-[3-(4-methoxyphenyl)butyl]guanidine
SMILESCCN(CC)/C(N)=N/CCC(C)c1ccc(OC)cc1
InChIInChI=1S/C16H27N3O/c1-5-19(6-2)16(17)18-12-11-13(3)14-7-9-15(20-4)10-8-14/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18)
InChIKeyMAHIPBUEQLJQSI-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.85
Rot. Bonds7

About 1,1-diethyl-2-[3-(4-methoxyphenyl)butyl]guanidine

1,1-diethyl-2-[3-(4-methoxyphenyl)butyl]guanidine (PubChem CID 111818422) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1,1-diethyl-2-[3-(4-methoxyphenyl)butyl]guanidine.

Molecular Properties

Compound Name1,1-diethyl-2-[3-(4-methoxyphenyl)butyl]guanidine
PubChem CID111818422
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1,1-diethyl-2-[3-(4-methoxyphenyl)butyl]guanidine
SMILESCCN(CC)/C(N)=N/CCC(C)c1ccc(OC)cc1
InChIInChI=1S/C16H27N3O/c1-5-19(6-2)16(17)18-12-11-13(3)14-7-9-15(20-4)10-8-14/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18)
InChIKeyMAHIPBUEQLJQSI-UHFFFAOYSA-N
XLogP2.85
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[3-(4-methoxyphenyl)butyl]-1-prop-2-enylguanidine
CID 136683160
1,1-diethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 111099400
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine
CID 111772018
N'-[3-(4-methoxyphenyl)butyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111818403
1-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111818407
(2S)-N-(2-amino-2-oxoethyl)-N-ethyl-2-(4-methoxyphenyl)propanamide
CID 100694823
N-(2-amino-2-oxoethyl)-N-ethyl-2-(4-methoxyphenyl)propanamide
CID 119039574
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine
CID 111641230
1-[(2R)-hexan-2-yl]-4-methoxybenzene
CID 134898534
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111773924
6-(4-methoxyphenyl)heptan-3-amine
CID 83932078
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111818385

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[3-(4-methoxyphenyl)butyl]guanidine?
The IUPAC name of 1,1-diethyl-2-[3-(4-methoxyphenyl)butyl]guanidine (CID 111818422) is 1,1-diethyl-2-[3-(4-methoxyphenyl)butyl]guanidine.
What is the SMILES notation for 1,1-diethyl-2-[3-(4-methoxyphenyl)butyl]guanidine?
The canonical SMILES for 1,1-diethyl-2-[3-(4-methoxyphenyl)butyl]guanidine is CCN(CC)/C(N)=N/CCC(C)c1ccc(OC)cc1.
What is the InChIKey of 1,1-diethyl-2-[3-(4-methoxyphenyl)butyl]guanidine?
The InChIKey is MAHIPBUEQLJQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-5-19(6-2)16(17)18-12-11-13(3)14-7-9-15(20-4)10-8-14/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18).
What are the key properties of 1,1-diethyl-2-[3-(4-methoxyphenyl)butyl]guanidine?
1,1-diethyl-2-[3-(4-methoxyphenyl)butyl]guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[3-(4-methoxyphenyl)butyl]guanidine is sourced from PubChem (CID 111818422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).