N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide

C20H28N6O — CID 109499514

IUPACN-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
SMILESC=CCCCN(C)/C(=N\C)NCc1cccc(NC(=O)Cn2cccn2)c1
InChIInChI=1S/C20H28N6O/c1-4-5-6-12-25(3)20(21-2)22-15-17-9-7-10-18(14-17)24-19(27)16-26-13-8-11-23-26/h4,7-11,13-14H,1,5-6,12,15-16H2,2-3H3,(H,21,22)(H,24,27)
InChIKeyQAZKJAKLLOTUSU-UHFFFAOYSA-N
MW368.49 g/mol
LogP2.50
Rot. Bonds9

About N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide

N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide (PubChem CID 109499514) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound NameN-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
PubChem CID109499514
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC NameN-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
SMILESC=CCCCN(C)/C(=N\C)NCc1cccc(NC(=O)Cn2cccn2)c1
InChIInChI=1S/C20H28N6O/c1-4-5-6-12-25(3)20(21-2)22-15-17-9-7-10-18(14-17)24-19(27)16-26-13-8-11-23-26/h4,7-11,13-14H,1,5-6,12,15-16H2,2-3H3,(H,21,22)(H,24,27)
InChIKeyQAZKJAKLLOTUSU-UHFFFAOYSA-N
XLogP2.50
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 109497163
N-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 109483302
N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111294449
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 109496199
N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 110955024
1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 109497928
N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111877623
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
3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109495831
N-[3-[[[ethyl(2-hydroxyethyl)carbamoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 87037168
N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111000222

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The IUPAC name of N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide (CID 109499514) is N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide.
What is the SMILES notation for N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The canonical SMILES for N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide is C=CCCCN(C)/C(=N\C)NCc1cccc(NC(=O)Cn2cccn2)c1.
What is the InChIKey of N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The InChIKey is QAZKJAKLLOTUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-4-5-6-12-25(3)20(21-2)22-15-17-9-7-10-18(14-17)24-19(27)16-26-13-8-11-23-26/h4,7-11,13-14H,1,5-6,12,15-16H2,2-3H3,(H,21,22)(H,24,27).
What are the key properties of N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide has a molecular weight of 368.49 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 109499514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).