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

C21H38N4O — CID 111000101

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCCc1ccc(OC)cc1
InChIInChI=1S/C21H38N4O/c1-6-25(7-2)17-9-10-18(3)24-21(22-4)23-16-8-11-19-12-14-20(26-5)15-13-19/h12-15,18H,6-11,16-17H2,1-5H3,(H2,22,23,24)
InChIKeyMFZPBBLPMWULNA-UHFFFAOYSA-N
MW362.56 g/mol
LogP3.30
Rot. Bonds12

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

1-[5-(diethylamino)pentan-2-yl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine (PubChem CID 111000101) 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-[3-(4-methoxyphenyl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
PubChem CID111000101
Molecular FormulaC21H38N4O
Molecular Weight362.56 g/mol
Exact Mass362.30
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCCc1ccc(OC)cc1
InChIInChI=1S/C21H38N4O/c1-6-25(7-2)17-9-10-18(3)24-21(22-4)23-16-8-11-19-12-14-20(26-5)15-13-19/h12-15,18H,6-11,16-17H2,1-5H3,(H2,22,23,24)
InChIKeyMFZPBBLPMWULNA-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
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-[5-(diethylamino)pentan-2-yl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111779789
1-[5-(diethylamino)pentan-2-yl]-3-[2-[4-(dimethylamino)phenyl]ethyl]-2-methylguanidine
CID 110998649
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine
CID 110999725
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 110999013
1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110950188
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 110998723
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111125708
1-[5-(diethylamino)pentan-2-yl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 110999198
1-[5-(diethylamino)pentan-2-yl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 110999761
1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111537488
1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 110999507
1-[5-(diethylamino)pentan-2-yl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 110998382

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine (CID 111000101) is 1-[5-(diethylamino)pentan-2-yl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine is CCN(CC)CCCC(C)N/C(=N\C)NCCCc1ccc(OC)cc1.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine?
The InChIKey is MFZPBBLPMWULNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O/c1-6-25(7-2)17-9-10-18(3)24-21(22-4)23-16-8-11-19-12-14-20(26-5)15-13-19/h12-15,18H,6-11,16-17H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine?
1-[5-(diethylamino)pentan-2-yl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine has a molecular weight of 362.56 g/mol, XLogP of 3.30, 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-[3-(4-methoxyphenyl)propyl]-2-methylguanidine is sourced from PubChem (CID 111000101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).