2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine

C20H36N4O2 — CID 111200648

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCCCN(C)C(C)C
InChIInChI=1S/C20H36N4O2/c1-7-21-20(22-12-8-9-13-24(4)16(2)3)23-15-17-10-11-18(25-5)19(14-17)26-6/h10-11,14,16H,7-9,12-13,15H2,1-6H3,(H2,21,22,23)
InChIKeyKCOHEORBPLNKRF-UHFFFAOYSA-N
MW364.53 g/mol
LogP2.88
Rot. Bonds11

About 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine (PubChem CID 111200648) has the molecular formula C20H36N4O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
PubChem CID111200648
Molecular FormulaC20H36N4O2
Molecular Weight364.53 g/mol
Exact Mass364.28
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCCCN(C)C(C)C
InChIInChI=1S/C20H36N4O2/c1-7-21-20(22-12-8-9-13-24(4)16(2)3)23-15-17-10-11-18(25-5)19(14-17)26-6/h10-11,14,16H,7-9,12-13,15H2,1-6H3,(H2,21,22,23)
InChIKeyKCOHEORBPLNKRF-UHFFFAOYSA-N
XLogP2.88
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 52.88
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

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111202070
2-[(3,4-dimethoxyphenyl)methyl]-1-[7-(dimethylamino)heptyl]-3-ethylguanidine
CID 111202848
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111692819
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111201727
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111214321
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111200520
1-[2-[di(propan-2-yl)amino]ethyl]-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethylguanidine
CID 111783252
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
CID 111201244
1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111247952
methyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111201051
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941007
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111836087

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine (CID 111200648) is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCCCN(C)C(C)C.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The InChIKey is KCOHEORBPLNKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2/c1-7-21-20(22-12-8-9-13-24(4)16(2)3)23-15-17-10-11-18(25-5)19(14-17)26-6/h10-11,14,16H,7-9,12-13,15H2,1-6H3,(H2,21,22,23).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine has a molecular weight of 364.53 g/mol, XLogP of 2.88, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine is sourced from PubChem (CID 111200648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).