1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine

C21H38N4O — CID 111692488

IUPAC1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1COC)NCCCN(C(C)C)C(C)C
InChIInChI=1S/C21H38N4O/c1-7-22-21(23-13-10-14-25(17(2)3)18(4)5)24-15-19-11-8-9-12-20(19)16-26-6/h8-9,11-12,17-18H,7,10,13-16H2,1-6H3,(H2,22,23,24)
InChIKeyIOJKIHGKVNSBOJ-UHFFFAOYSA-N
MW362.56 g/mol
LogP3.40
Rot. Bonds11

About 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine

1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine (PubChem CID 111692488) has the molecular formula C21H38N4O and a molecular weight of 362.56 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine
PubChem CID111692488
Molecular FormulaC21H38N4O
Molecular Weight362.56 g/mol
Exact Mass362.30
IUPAC Name1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1COC)NCCCN(C(C)C)C(C)C
InChIInChI=1S/C21H38N4O/c1-7-22-21(23-13-10-14-25(17(2)3)18(4)5)24-15-19-11-8-9-12-20(19)16-26-6/h8-9,11-12,17-18H,7,10,13-16H2,1-6H3,(H2,22,23,24)
InChIKeyIOJKIHGKVNSBOJ-UHFFFAOYSA-N
XLogP3.40
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.56
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butyl-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151831
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111989671
1-ethyl-3-hexyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111161924
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111691534
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111691778
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111692819
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111692803
1-ethyl-3-(3-methoxypropyl)-2-[[2-(phenoxymethyl)phenyl]methyl]guanidine
CID 110975691
2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111692007
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
CID 111248521
1-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360850
1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111152153

Frequently Asked Questions

What is the IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine (CID 111692488) is 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1COC)NCCCN(C(C)C)C(C)C.
What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine?
The InChIKey is IOJKIHGKVNSBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O/c1-7-22-21(23-13-10-14-25(17(2)3)18(4)5)24-15-19-11-8-9-12-20(19)16-26-6/h8-9,11-12,17-18H,7,10,13-16H2,1-6H3,(H2,22,23,24).
What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine?
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine has a molecular weight of 362.56 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111692488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).