3-[2-[benzyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine

C19H32N4 — CID 109498256

IUPAC3-[2-[benzyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCC(C)N(C)Cc1ccccc1
InChIInChI=1S/C19H32N4/c1-6-7-11-14-22(4)19(20-3)21-15-17(2)23(5)16-18-12-9-8-10-13-18/h6,8-10,12-13,17H,1,7,11,14-16H2,2-5H3,(H,20,21)
InChIKeyFSJHLBWGZSSGKO-UHFFFAOYSA-N
MW316.49 g/mol
LogP2.98
Rot. Bonds9

About 3-[2-[benzyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine

3-[2-[benzyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine (PubChem CID 109498256) has the molecular formula C19H32N4 and a molecular weight of 316.49 g/mol. Its IUPAC name is 3-[2-[benzyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-[2-[benzyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine
PubChem CID109498256
Molecular FormulaC19H32N4
Molecular Weight316.49 g/mol
Exact Mass316.26
IUPAC Name3-[2-[benzyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCC(C)N(C)Cc1ccccc1
InChIInChI=1S/C19H32N4/c1-6-7-11-14-22(4)19(20-3)21-15-17(2)23(5)16-18-12-9-8-10-13-18/h6,8-10,12-13,17H,1,7,11,14-16H2,2-5H3,(H,20,21)
InChIKeyFSJHLBWGZSSGKO-UHFFFAOYSA-N
XLogP2.98
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 52.98
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-3-(2-methyl-3-phenylmethoxypropyl)-1-pent-4-enylguanidine
CID 109498870
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530
1,2-dimethyl-1-pent-4-enyl-3-(4-phenylmethoxybutyl)guanidine
CID 109497077
3-[2-[cyclopropyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499441
1,2-dimethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-1-pent-4-enylguanidine
CID 109496762
1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 109497041
3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498629
3-[2-(dimethylamino)-4-methylpentyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496708
3-[2-(2,4-difluorophenyl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499525
3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109495831
N-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide
CID 109497184
3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496464

Frequently Asked Questions

What is the IUPAC name of 3-[2-[benzyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The IUPAC name of 3-[2-[benzyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine (CID 109498256) is 3-[2-[benzyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-[2-[benzyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-[2-[benzyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\C)NCC(C)N(C)Cc1ccccc1.
What is the InChIKey of 3-[2-[benzyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The InChIKey is FSJHLBWGZSSGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4/c1-6-7-11-14-22(4)19(20-3)21-15-17(2)23(5)16-18-12-9-8-10-13-18/h6,8-10,12-13,17H,1,7,11,14-16H2,2-5H3,(H,20,21).
What are the key properties of 3-[2-[benzyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine?
3-[2-[benzyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine has a molecular weight of 316.49 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[benzyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109498256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).