1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine

C25H47N5O2 — CID 110997867

IUPAC1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1ccc(OCCN(CC)CC)c(OC)c1
InChIInChI=1S/C25H47N5O2/c1-8-29(9-2)16-12-13-21(5)28-25(26-6)27-20-22-14-15-23(24(19-22)31-7)32-18-17-30(10-3)11-4/h14-15,19,21H,8-13,16-18,20H2,1-7H3,(H2,26,27,28)
InChIKeyZKILMVFGNDPWDH-UHFFFAOYSA-N
MW449.68 g/mol
LogP3.59
Rot. Bonds16

About 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine

1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine (PubChem CID 110997867) has the molecular formula C25H47N5O2 and a molecular weight of 449.68 g/mol. Its IUPAC name is 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
PubChem CID110997867
Molecular FormulaC25H47N5O2
Molecular Weight449.68 g/mol
Exact Mass449.37
IUPAC Name1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1ccc(OCCN(CC)CC)c(OC)c1
InChIInChI=1S/C25H47N5O2/c1-8-29(9-2)16-12-13-21(5)28-25(26-6)27-20-22-14-15-23(24(19-22)31-7)32-18-17-30(10-3)11-4/h14-15,19,21H,8-13,16-18,20H2,1-7H3,(H2,26,27,28)
InChIKeyZKILMVFGNDPWDH-UHFFFAOYSA-N
XLogP3.59
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.68
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110999398
1-(cyclopropylmethyl)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 111867427
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875984
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
CID 110999352
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707429
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897391
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110998960
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methylguanidine
CID 111594941
1-[(3-chloro-4-fluorophenyl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 111000154
methyl N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 110999317
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136697
1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111000156

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine?
The IUPAC name of 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine (CID 110997867) is 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine?
The canonical SMILES for 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine is CCN(CC)CCCC(C)N/C(=N\C)NCc1ccc(OCCN(CC)CC)c(OC)c1.
What is the InChIKey of 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine?
The InChIKey is ZKILMVFGNDPWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N5O2/c1-8-29(9-2)16-12-13-21(5)28-25(26-6)27-20-22-14-15-23(24(19-22)31-7)32-18-17-30(10-3)11-4/h14-15,19,21H,8-13,16-18,20H2,1-7H3,(H2,26,27,28).
What are the key properties of 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine?
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine has a molecular weight of 449.68 g/mol, XLogP of 3.59, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine is sourced from PubChem (CID 110997867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).