3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine

C21H29FN4O — CID 111271917

IUPAC3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCC(c1cccc(F)c1)N(C)C)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C21H29FN4O/c1-23-21(26(4)15-16-9-11-19(27-5)12-10-16)24-14-20(25(2)3)17-7-6-8-18(22)13-17/h6-13,20H,14-15H2,1-5H3,(H,23,24)
InChIKeyNFVXRDSMXRJAAI-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.14
Rot. Bonds7

About 3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine

3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111271917) has the molecular formula C21H29FN4O and a molecular weight of 372.49 g/mol. Its IUPAC name is 3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
PubChem CID111271917
Molecular FormulaC21H29FN4O
Molecular Weight372.49 g/mol
Exact Mass372.23
IUPAC Name3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCC(c1cccc(F)c1)N(C)C)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C21H29FN4O/c1-23-21(26(4)15-16-9-11-19(27-5)12-10-16)24-14-20(25(2)3)17-7-6-8-18(22)13-17/h6-13,20H,14-15H2,1-5H3,(H,23,24)
InChIKeyNFVXRDSMXRJAAI-UHFFFAOYSA-N
XLogP3.14
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111272716
1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine
CID 111272741
3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86912656
1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111272740
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111876235
3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271457
3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424033
3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271519
3-[2-(2-methoxyphenoxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111503212
1-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
CID 61420412
3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282635
2-benzyl-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1,1-dimethylguanidine
CID 111029394

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine (CID 111271917) is 3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine is C/N=C(/NCC(c1cccc(F)c1)N(C)C)N(C)Cc1ccc(OC)cc1.
What is the InChIKey of 3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is NFVXRDSMXRJAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O/c1-23-21(26(4)15-16-9-11-19(27-5)12-10-16)24-14-20(25(2)3)17-7-6-8-18(22)13-17/h6-13,20H,14-15H2,1-5H3,(H,23,24).
What are the key properties of 3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 372.49 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111271917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).