3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide

C17H26N4O — CID 109496049

IUPAC3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide
SMILESC=CCCCN(C)/C(=N\C)NCc1cccc(C(=O)NC)c1
InChIInChI=1S/C17H26N4O/c1-5-6-7-11-21(4)17(19-3)20-13-14-9-8-10-15(12-14)16(22)18-2/h5,8-10,12H,1,6-7,11,13H2,2-4H3,(H,18,22)(H,19,20)
InChIKeyPAFBQPSOVPZKFO-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.02
Rot. Bonds7

About 3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide

3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide (PubChem CID 109496049) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide
PubChem CID109496049
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide
SMILESC=CCCCN(C)/C(=N\C)NCc1cccc(C(=O)NC)c1
InChIInChI=1S/C17H26N4O/c1-5-6-7-11-21(4)17(19-3)20-13-14-9-8-10-15(12-14)16(22)18-2/h5,8-10,12H,1,6-7,11,13H2,2-4H3,(H,18,22)(H,19,20)
InChIKeyPAFBQPSOVPZKFO-UHFFFAOYSA-N
XLogP2.02
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.02
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

3-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]-N-methylbenzamide
CID 109496268
N-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide
CID 109497184
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 109497163
2-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 109498838
3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109495831
3-[[3-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498049
3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111159528
1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 109497041
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 109496199
3-bromo-N-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 109497592
1,2-dimethyl-1-pent-4-enyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 109497830

Frequently Asked Questions

What is the IUPAC name of 3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide (CID 109496049) is 3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide is C=CCCCN(C)/C(=N\C)NCc1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide?
The InChIKey is PAFBQPSOVPZKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-5-6-7-11-21(4)17(19-3)20-13-14-9-8-10-15(12-14)16(22)18-2/h5,8-10,12H,1,6-7,11,13H2,2-4H3,(H,18,22)(H,19,20).
What are the key properties of 3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide?
3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide has a molecular weight of 302.42 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 109496049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).