1-[4-(N-methylanilino)butyl]-2-(2-methylprop-2-enyl)guanidine

C16H26N4 — CID 111078637

IUPAC1-[4-(N-methylanilino)butyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCCCN(C)c1ccccc1
InChIInChI=1S/C16H26N4/c1-14(2)13-19-16(17)18-11-7-8-12-20(3)15-9-5-4-6-10-15/h4-6,9-10H,1,7-8,11-13H2,2-3H3,(H3,17,18,19)
InChIKeyFCPFLYJMEHIHPR-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.38
Rot. Bonds8

About 1-[4-(N-methylanilino)butyl]-2-(2-methylprop-2-enyl)guanidine

1-[4-(N-methylanilino)butyl]-2-(2-methylprop-2-enyl)guanidine (PubChem CID 111078637) has the molecular formula C16H26N4 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-[4-(N-methylanilino)butyl]-2-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-[4-(N-methylanilino)butyl]-2-(2-methylprop-2-enyl)guanidine
PubChem CID111078637
Molecular FormulaC16H26N4
Molecular Weight274.41 g/mol
Exact Mass274.22
IUPAC Name1-[4-(N-methylanilino)butyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCCCN(C)c1ccccc1
InChIInChI=1S/C16H26N4/c1-14(2)13-19-16(17)18-11-7-8-12-20(3)15-9-5-4-6-10-15/h4-6,9-10H,1,7-8,11-13H2,2-3H3,(H3,17,18,19)
InChIKeyFCPFLYJMEHIHPR-UHFFFAOYSA-N
XLogP2.38
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.38
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-[benzyl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111078755
1-[4-(N-methylanilino)butyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111078602
2-hexyl-1-[2-(N-methylanilino)ethyl]guanidine
CID 111037444
2-methyl-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 154634175
2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111028471
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111089175
1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111025406
2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide
CID 109394322
1-[2-(N-methylanilino)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111037435
1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111025405
1-[3-(dipropylamino)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111077469
1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111094494

Frequently Asked Questions

What is the IUPAC name of 1-[4-(N-methylanilino)butyl]-2-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-[4-(N-methylanilino)butyl]-2-(2-methylprop-2-enyl)guanidine (CID 111078637) is 1-[4-(N-methylanilino)butyl]-2-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-[4-(N-methylanilino)butyl]-2-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-[4-(N-methylanilino)butyl]-2-(2-methylprop-2-enyl)guanidine is C=C(C)C/N=C(\N)NCCCCN(C)c1ccccc1.
What is the InChIKey of 1-[4-(N-methylanilino)butyl]-2-(2-methylprop-2-enyl)guanidine?
The InChIKey is FCPFLYJMEHIHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4/c1-14(2)13-19-16(17)18-11-7-8-12-20(3)15-9-5-4-6-10-15/h4-6,9-10H,1,7-8,11-13H2,2-3H3,(H3,17,18,19).
What are the key properties of 1-[4-(N-methylanilino)butyl]-2-(2-methylprop-2-enyl)guanidine?
1-[4-(N-methylanilino)butyl]-2-(2-methylprop-2-enyl)guanidine has a molecular weight of 274.41 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(N-methylanilino)butyl]-2-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111078637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).