N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide

C20H31N7O — CID 111904209

IUPACN-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCCCn1cccn1)NCc1cccc(C(=O)NCCN(C)C)c1
InChIInChI=1S/C20H31N7O/c1-21-20(23-9-5-12-27-13-6-10-25-27)24-16-17-7-4-8-18(15-17)19(28)22-11-14-26(2)3/h4,6-8,10,13,15H,5,9,11-12,14,16H2,1-3H3,(H,22,28)(H2,21,23,24)
InChIKeyNKGMSIRFEUMPJV-UHFFFAOYSA-N
MW385.52 g/mol
LogP0.93
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide

N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide (PubChem CID 111904209) has the molecular formula C20H31N7O and a molecular weight of 385.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide
PubChem CID111904209
Molecular FormulaC20H31N7O
Molecular Weight385.52 g/mol
Exact Mass385.26
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCCCn1cccn1)NCc1cccc(C(=O)NCCN(C)C)c1
InChIInChI=1S/C20H31N7O/c1-21-20(23-9-5-12-27-13-6-10-25-27)24-16-17-7-4-8-18(15-17)19(28)22-11-14-26(2)3/h4,6-8,10,13,15H,5,9,11-12,14,16H2,1-3H3,(H,22,28)(H2,21,23,24)
InChIKeyNKGMSIRFEUMPJV-UHFFFAOYSA-N
XLogP0.93
TPSA86.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide 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-methyl-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111903715
N-[2-(dimethylamino)ethyl]-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide
CID 111128769
3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111240007
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111708203
N-[2-(dimethylamino)ethyl]-3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111944106
2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111901025
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110977683
N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111904534
N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111248076
N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111653518
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111401817
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111401816

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide (CID 111904209) is N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide is C/N=C(\NCCCn1cccn1)NCc1cccc(C(=O)NCCN(C)C)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide?
The InChIKey is NKGMSIRFEUMPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O/c1-21-20(23-9-5-12-27-13-6-10-25-27)24-16-17-7-4-8-18(15-17)19(28)22-11-14-26(2)3/h4,6-8,10,13,15H,5,9,11-12,14,16H2,1-3H3,(H,22,28)(H2,21,23,24).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide?
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide has a molecular weight of 385.52 g/mol, XLogP of 0.93, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111904209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).