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

C20H30N4O — CID 109496199

IUPACN-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide
SMILESC=CCCCN(C)/C(=N\C)NCc1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C20H30N4O/c1-4-5-6-13-24(3)20(21-2)22-15-16-9-7-12-18(14-16)23-19(25)17-10-8-11-17/h4,7,9,12,14,17H,1,5-6,8,10-11,13,15H2,2-3H3,(H,21,22)(H,23,25)
InChIKeyNOTMAOQEZFHXBF-UHFFFAOYSA-N
MW342.49 g/mol
LogP3.40
Rot. Bonds8

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

N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide (PubChem CID 109496199) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide
PubChem CID109496199
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC NameN-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide
SMILESC=CCCCN(C)/C(=N\C)NCc1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C20H30N4O/c1-4-5-6-13-24(3)20(21-2)22-15-16-9-7-12-18(14-16)23-19(25)17-10-8-11-17/h4,7,9,12,14,17H,1,5-6,8,10-11,13,15H2,2-3H3,(H,21,22)(H,23,25)
InChIKeyNOTMAOQEZFHXBF-UHFFFAOYSA-N
XLogP3.40
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 53.40
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

N-[3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111159717
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 109497163
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 109499514
1-[[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 109496229
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530
3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide
CID 109496049
N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 109384691
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
1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 109497041
N-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide
CID 109497184

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide (CID 109496199) is N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide is C=CCCCN(C)/C(=N\C)NCc1cccc(NC(=O)C2CCC2)c1.
What is the InChIKey of N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide?
The InChIKey is NOTMAOQEZFHXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O/c1-4-5-6-13-24(3)20(21-2)22-15-16-9-7-12-18(14-16)23-19(25)17-10-8-11-17/h4,7,9,12,14,17H,1,5-6,8,10-11,13,15H2,2-3H3,(H,21,22)(H,23,25).
What are the key properties of N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide?
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide has a molecular weight of 342.49 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 109496199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).