N-butan-2-yl-3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propanamide

C15H30N4O — CID 109496205

IUPACN-butan-2-yl-3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propanamide
SMILESC=CCCCN(C)/C(=N/C)NCCC(=O)NC(C)CC
InChIInChI=1S/C15H30N4O/c1-6-8-9-12-19(5)15(16-4)17-11-10-14(20)18-13(3)7-2/h6,13H,1,7-12H2,2-5H3,(H,16,17)(H,18,20)
InChIKeyLAIBCZYSWLRUAL-UHFFFAOYSA-N
MW282.43 g/mol
LogP1.76
Rot. Bonds9

About N-butan-2-yl-3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propanamide

N-butan-2-yl-3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propanamide (PubChem CID 109496205) has the molecular formula C15H30N4O and a molecular weight of 282.43 g/mol. Its IUPAC name is N-butan-2-yl-3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propanamide
PubChem CID109496205
Molecular FormulaC15H30N4O
Molecular Weight282.43 g/mol
Exact Mass282.24
IUPAC NameN-butan-2-yl-3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propanamide
SMILESC=CCCCN(C)/C(=N/C)NCCC(=O)NC(C)CC
InChIInChI=1S/C15H30N4O/c1-6-8-9-12-19(5)15(16-4)17-11-10-14(20)18-13(3)7-2/h6,13H,1,7-12H2,2-5H3,(H,16,17)(H,18,20)
InChIKeyLAIBCZYSWLRUAL-UHFFFAOYSA-N
XLogP1.76
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 51.76
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-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-propylpropanamide
CID 109483309
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496093
methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate
CID 109483183
N-butan-2-yl-3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzamide
CID 109497184
3-butyl-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483890
3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498005
3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499097
N-cyclopentyl-3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanamide;hydroiodide
CID 109482892
methyl 3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide
CID 109496058
3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497508
3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499166
3-(4-ethoxybutyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497993

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propanamide?
The IUPAC name of N-butan-2-yl-3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propanamide (CID 109496205) is N-butan-2-yl-3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propanamide is C=CCCCN(C)/C(=N/C)NCCC(=O)NC(C)CC.
What is the InChIKey of N-butan-2-yl-3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propanamide?
The InChIKey is LAIBCZYSWLRUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O/c1-6-8-9-12-19(5)15(16-4)17-11-10-14(20)18-13(3)7-2/h6,13H,1,7-12H2,2-5H3,(H,16,17)(H,18,20).
What are the key properties of N-butan-2-yl-3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propanamide?
N-butan-2-yl-3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propanamide has a molecular weight of 282.43 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propanamide is sourced from PubChem (CID 109496205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).