N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide

C23H38IN7O — CID 111000222

IUPACN-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1cccc(NC(=O)Cn2cccn2)c1.I
InChIInChI=1S/C23H37N7O.HI/c1-5-29(6-2)14-8-10-19(3)27-23(24-4)25-17-20-11-7-12-21(16-20)28-22(31)18-30-15-9-13-26-30;/h7,9,11-13,15-16,19H,5-6,8,10,14,17-18H2,1-4H3,(H,28,31)(H2,24,25,27);1H
InChIKeyDKZKRPYQHIBVDL-UHFFFAOYSA-N
MW555.51 g/mol
LogP3.32
Rot. Bonds12

About N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide

N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide (PubChem CID 111000222) has the molecular formula C23H38IN7O and a molecular weight of 555.51 g/mol. Its IUPAC name is N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
PubChem CID111000222
Molecular FormulaC23H38IN7O
Molecular Weight555.51 g/mol
Exact Mass555.22
IUPAC NameN-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1cccc(NC(=O)Cn2cccn2)c1.I
InChIInChI=1S/C23H37N7O.HI/c1-5-29(6-2)14-8-10-19(3)27-23(24-4)25-17-20-11-7-12-21(16-20)28-22(31)18-30-15-9-13-26-30;/h7,9,11-13,15-16,19H,5-6,8,10,14,17-18H2,1-4H3,(H,28,31)(H2,24,25,27);1H
InChIKeyDKZKRPYQHIBVDL-UHFFFAOYSA-N
XLogP3.32
TPSA86.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.51
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide 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-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 110955024
N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111000192
N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111877623
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110999901
N-[3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111403146
N-[3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111401211
1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110997804
1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 110997805
1-[5-(diethylamino)pentan-2-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110999062
2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110998658
N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111633066
N-[3-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111947664

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
The IUPAC name of N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide (CID 111000222) is N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCc1cccc(NC(=O)Cn2cccn2)c1.I.
What is the InChIKey of N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
The InChIKey is DKZKRPYQHIBVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O.HI/c1-5-29(6-2)14-8-10-19(3)27-23(24-4)25-17-20-11-7-12-21(16-20)28-22(31)18-30-15-9-13-26-30;/h7,9,11-13,15-16,19H,5-6,8,10,14,17-18H2,1-4H3,(H,28,31)(H2,24,25,27);1H.
What are the key properties of N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide has a molecular weight of 555.51 g/mol, XLogP of 3.32, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide is sourced from PubChem (CID 111000222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).