2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine

C24H41N5O2 — CID 111348238

IUPAC2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NCCCN1CCCCCC1=O
InChIInChI=1S/C24H41N5O2/c1-4-25-24(26-15-8-18-29-17-7-5-6-10-23(29)30)27-20-21-11-13-22(14-12-21)31-19-9-16-28(2)3/h11-14H,4-10,15-20H2,1-3H3,(H2,25,26,27)
InChIKeyVEMXJOYJQQCNOZ-UHFFFAOYSA-N
MW431.63 g/mol
LogP2.86
Rot. Bonds12

About 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine

2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine (PubChem CID 111348238) has the molecular formula C24H41N5O2 and a molecular weight of 431.63 g/mol. Its IUPAC name is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
PubChem CID111348238
Molecular FormulaC24H41N5O2
Molecular Weight431.63 g/mol
Exact Mass431.33
IUPAC Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NCCCN1CCCCCC1=O
InChIInChI=1S/C24H41N5O2/c1-4-25-24(26-15-8-18-29-17-7-5-6-10-23(29)30)27-20-21-11-13-22(14-12-21)31-19-9-16-28(2)3/h11-14H,4-10,15-20H2,1-3H3,(H2,25,26,27)
InChIKeyVEMXJOYJQQCNOZ-UHFFFAOYSA-N
XLogP2.86
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 52.86
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

1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111147955
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348141
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347968
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147933
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147181
1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347964
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347626
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348404
2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111838636
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146805
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111132096
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348048

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine (CID 111348238) is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The canonical SMILES for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine is CCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NCCCN1CCCCCC1=O.
What is the InChIKey of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The InChIKey is VEMXJOYJQQCNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O2/c1-4-25-24(26-15-8-18-29-17-7-5-6-10-23(29)30)27-20-21-11-13-22(14-12-21)31-19-9-16-28(2)3/h11-14H,4-10,15-20H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine has a molecular weight of 431.63 g/mol, XLogP of 2.86, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111348238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).