3-(3-anilinopropyl)-1-benzyl-1,2-dimethylguanidine

C19H26N4 — CID 110950812

IUPAC3-(3-anilinopropyl)-1-benzyl-1,2-dimethylguanidine
SMILESC/N=C(/NCCCNc1ccccc1)N(C)Cc1ccccc1
InChIInChI=1S/C19H26N4/c1-20-19(23(2)16-17-10-5-3-6-11-17)22-15-9-14-21-18-12-7-4-8-13-18/h3-8,10-13,21H,9,14-16H2,1-2H3,(H,20,22)
InChIKeyXMQFLWBVWDHJBU-UHFFFAOYSA-N
MW310.45 g/mol
LogP3.20
Rot. Bonds7

About 3-(3-anilinopropyl)-1-benzyl-1,2-dimethylguanidine

3-(3-anilinopropyl)-1-benzyl-1,2-dimethylguanidine (PubChem CID 110950812) has the molecular formula C19H26N4 and a molecular weight of 310.45 g/mol. Its IUPAC name is 3-(3-anilinopropyl)-1-benzyl-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-(3-anilinopropyl)-1-benzyl-1,2-dimethylguanidine
PubChem CID110950812
Molecular FormulaC19H26N4
Molecular Weight310.45 g/mol
Exact Mass310.22
IUPAC Name3-(3-anilinopropyl)-1-benzyl-1,2-dimethylguanidine
SMILESC/N=C(/NCCCNc1ccccc1)N(C)Cc1ccccc1
InChIInChI=1S/C19H26N4/c1-20-19(23(2)16-17-10-5-3-6-11-17)22-15-9-14-21-18-12-7-4-8-13-18/h3-8,10-13,21H,9,14-16H2,1-2H3,(H,20,22)
InChIKeyXMQFLWBVWDHJBU-UHFFFAOYSA-N
XLogP3.20
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-benzyl-1,2-dimethyl-3-pentylguanidine
CID 110951158
1-benzyl-1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 110951450
1-benzyl-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951477
1-benzyl-1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 110951926
1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
CID 110950714
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111271884
1-benzyl-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine;hydroiodide
CID 110951673
1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110950925
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine
CID 111283291
1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 110951173
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine
CID 111285287

Frequently Asked Questions

What is the IUPAC name of 3-(3-anilinopropyl)-1-benzyl-1,2-dimethylguanidine?
The IUPAC name of 3-(3-anilinopropyl)-1-benzyl-1,2-dimethylguanidine (CID 110950812) is 3-(3-anilinopropyl)-1-benzyl-1,2-dimethylguanidine.
What is the SMILES notation for 3-(3-anilinopropyl)-1-benzyl-1,2-dimethylguanidine?
The canonical SMILES for 3-(3-anilinopropyl)-1-benzyl-1,2-dimethylguanidine is C/N=C(/NCCCNc1ccccc1)N(C)Cc1ccccc1.
What is the InChIKey of 3-(3-anilinopropyl)-1-benzyl-1,2-dimethylguanidine?
The InChIKey is XMQFLWBVWDHJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4/c1-20-19(23(2)16-17-10-5-3-6-11-17)22-15-9-14-21-18-12-7-4-8-13-18/h3-8,10-13,21H,9,14-16H2,1-2H3,(H,20,22).
What are the key properties of 3-(3-anilinopropyl)-1-benzyl-1,2-dimethylguanidine?
3-(3-anilinopropyl)-1-benzyl-1,2-dimethylguanidine has a molecular weight of 310.45 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-anilinopropyl)-1-benzyl-1,2-dimethylguanidine is sourced from PubChem (CID 110950812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).