N-[5-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide

C18H28N4O2 — CID 109498090

IUPACN-[5-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide
SMILESC=CCCCN(C)/C(=N\C)NCc1ccc(OC)c(NC(C)=O)c1
InChIInChI=1S/C18H28N4O2/c1-6-7-8-11-22(4)18(19-3)20-13-15-9-10-17(24-5)16(12-15)21-14(2)23/h6,9-10,12H,1,7-8,11,13H2,2-5H3,(H,19,20)(H,21,23)
InChIKeyKEBSSYNMVWIJKH-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.63
Rot. Bonds8

About N-[5-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide

N-[5-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide (PubChem CID 109498090) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-[5-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide
PubChem CID109498090
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC NameN-[5-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide
SMILESC=CCCCN(C)/C(=N\C)NCc1ccc(OC)c(NC(C)=O)c1
InChIInChI=1S/C18H28N4O2/c1-6-7-8-11-22(4)18(19-3)20-13-15-9-10-17(24-5)16(12-15)21-14(2)23/h6,9-10,12H,1,7-8,11,13H2,2-5H3,(H,19,20)(H,21,23)
InChIKeyKEBSSYNMVWIJKH-UHFFFAOYSA-N
XLogP2.63
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496564
3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483894
N-ethyl-2-[4-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]acetamide
CID 109484423
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 109497163
N-[2-methoxy-5-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111271352
N-[2-methoxy-5-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111281157
N-[5-[[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111306063
3-[(6-methoxy-3-pyridinyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497716
3-[(4-fluoro-3-methylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498652
3-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499501
ethyl 4-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzoate
CID 109499270
3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide
CID 109496049

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide?
The IUPAC name of N-[5-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide (CID 109498090) is N-[5-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide.
What is the SMILES notation for N-[5-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide?
The canonical SMILES for N-[5-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide is C=CCCCN(C)/C(=N\C)NCc1ccc(OC)c(NC(C)=O)c1.
What is the InChIKey of N-[5-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide?
The InChIKey is KEBSSYNMVWIJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-6-7-8-11-22(4)18(19-3)20-13-15-9-10-17(24-5)16(12-15)21-14(2)23/h6,9-10,12H,1,7-8,11,13H2,2-5H3,(H,19,20)(H,21,23).
What are the key properties of N-[5-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide?
N-[5-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide has a molecular weight of 332.45 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 109498090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).