3-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]-N-methylbenzamide

C18H28N4O — CID 109496268

IUPAC3-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]-N-methylbenzamide
SMILESC=CCCCN(C)/C(=N\C)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C18H28N4O/c1-5-6-7-13-22(4)18(20-3)21-12-11-15-9-8-10-16(14-15)17(23)19-2/h5,8-10,14H,1,6-7,11-13H2,2-4H3,(H,19,23)(H,20,21)
InChIKeyQVJTZKJBFSVIAM-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.06
Rot. Bonds8

About 3-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]-N-methylbenzamide

3-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]-N-methylbenzamide (PubChem CID 109496268) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]-N-methylbenzamide
PubChem CID109496268
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name3-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]-N-methylbenzamide
SMILESC=CCCCN(C)/C(=N\C)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C18H28N4O/c1-5-6-7-13-22(4)18(20-3)21-12-11-15-9-8-10-16(14-15)17(23)19-2/h5,8-10,14H,1,6-7,11-13H2,2-4H3,(H,19,23)(H,20,21)
InChIKeyQVJTZKJBFSVIAM-UHFFFAOYSA-N
XLogP2.06
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.06
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-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide
CID 109496049
3-bromo-N-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 109497592
N-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide
CID 109497184
3-[2-[4-(dimethylamino)phenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498453
N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 109483958
3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497082
4-bromo-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 109497243
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 109497163
N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 109483752
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530
3-[2-[[N-[2-[ethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632247
3-[2-[[N-[3-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634579

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]-N-methylbenzamide (CID 109496268) is 3-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]-N-methylbenzamide is C=CCCCN(C)/C(=N\C)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]-N-methylbenzamide?
The InChIKey is QVJTZKJBFSVIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-5-6-7-13-22(4)18(20-3)21-12-11-15-9-8-10-16(14-15)17(23)19-2/h5,8-10,14H,1,6-7,11-13H2,2-4H3,(H,19,23)(H,20,21).
What are the key properties of 3-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]-N-methylbenzamide?
3-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]-N-methylbenzamide has a molecular weight of 316.45 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 109496268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).