1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine

C21H38N4O — CID 110997907

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
SMILESCCOCc1ccccc1CN/C(=N/C)NC(C)CCCN(CC)CC
InChIInChI=1S/C21H38N4O/c1-6-25(7-2)15-11-12-18(4)24-21(22-5)23-16-19-13-9-10-14-20(19)17-26-8-3/h9-10,13-14,18H,6-8,11-12,15-17H2,1-5H3,(H2,22,23,24)
InChIKeySBFSTNXQXBJKMM-UHFFFAOYSA-N
MW362.56 g/mol
LogP3.40
Rot. Bonds12

About 1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine

1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 110997907) has the molecular formula C21H38N4O and a molecular weight of 362.56 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
PubChem CID110997907
Molecular FormulaC21H38N4O
Molecular Weight362.56 g/mol
Exact Mass362.30
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
SMILESCCOCc1ccccc1CN/C(=N/C)NC(C)CCCN(CC)CC
InChIInChI=1S/C21H38N4O/c1-6-25(7-2)15-11-12-18(4)24-21(22-5)23-16-19-13-9-10-14-20(19)17-26-8-3/h9-10,13-14,18H,6-8,11-12,15-17H2,1-5H3,(H2,22,23,24)
InChIKeySBFSTNXQXBJKMM-UHFFFAOYSA-N
XLogP3.40
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110997887
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999819
1-[[2-(ethoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111236865
1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111000156
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110999901
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110999825
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 111826793
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111000219
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111964038
1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111691509
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 110997657
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110998960

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine (CID 110997907) is 1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine is CCOCc1ccccc1CN/C(=N/C)NC(C)CCCN(CC)CC.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is SBFSTNXQXBJKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O/c1-6-25(7-2)15-11-12-18(4)24-21(22-5)23-16-19-13-9-10-14-20(19)17-26-8-3/h9-10,13-14,18H,6-8,11-12,15-17H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine?
1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 362.56 g/mol, XLogP of 3.40, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 110997907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).