1-benzyl-1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine

C18H32N4 — CID 110951926

IUPAC1-benzyl-1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
SMILESC/N=C(\NCCCCN(C)C(C)C)N(C)Cc1ccccc1
InChIInChI=1S/C18H32N4/c1-16(2)21(4)14-10-9-13-20-18(19-3)22(5)15-17-11-7-6-8-12-17/h6-8,11-12,16H,9-10,13-15H2,1-5H3,(H,19,20)
InChIKeyBSEQROMXCAIRPW-UHFFFAOYSA-N
MW304.48 g/mol
LogP2.81
Rot. Bonds8

About 1-benzyl-1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine

1-benzyl-1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine (PubChem CID 110951926) has the molecular formula C18H32N4 and a molecular weight of 304.48 g/mol. Its IUPAC name is 1-benzyl-1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine.

Molecular Properties

Compound Name1-benzyl-1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
PubChem CID110951926
Molecular FormulaC18H32N4
Molecular Weight304.48 g/mol
Exact Mass304.26
IUPAC Name1-benzyl-1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
SMILESC/N=C(\NCCCCN(C)C(C)C)N(C)Cc1ccccc1
InChIInChI=1S/C18H32N4/c1-16(2)21(4)14-10-9-13-20-18(19-3)22(5)15-17-11-7-6-8-12-17/h6-8,11-12,16H,9-10,13-15H2,1-5H3,(H,19,20)
InChIKeyBSEQROMXCAIRPW-UHFFFAOYSA-N
XLogP2.81
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
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-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111293261
3-(3-anilinopropyl)-1-benzyl-1,2-dimethylguanidine
CID 110950812
1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 110954845
1-benzyl-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951477
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111272548
1-benzyl-1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 110951450
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
3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271542

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The IUPAC name of 1-benzyl-1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine (CID 110951926) is 1-benzyl-1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine.
What is the SMILES notation for 1-benzyl-1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The canonical SMILES for 1-benzyl-1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine is C/N=C(\NCCCCN(C)C(C)C)N(C)Cc1ccccc1.
What is the InChIKey of 1-benzyl-1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The InChIKey is BSEQROMXCAIRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4/c1-16(2)21(4)14-10-9-13-20-18(19-3)22(5)15-17-11-7-6-8-12-17/h6-8,11-12,16H,9-10,13-15H2,1-5H3,(H,19,20).
What are the key properties of 1-benzyl-1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
1-benzyl-1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine has a molecular weight of 304.48 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine is sourced from PubChem (CID 110951926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).