2-(dimethylamino)-N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide

C21H36N6O — CID 111017303

IUPAC2-(dimethylamino)-N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide
SMILESCCCN1CCC(N/C(=N/C)NCc2cccc(NC(=O)CN(C)C)c2)CC1
InChIInChI=1S/C21H36N6O/c1-5-11-27-12-9-18(10-13-27)25-21(22-2)23-15-17-7-6-8-19(14-17)24-20(28)16-26(3)4/h6-8,14,18H,5,9-13,15-16H2,1-4H3,(H,24,28)(H2,22,23,25)
InChIKeyHPQCFRZTGAXSDA-UHFFFAOYSA-N
MW388.56 g/mol
LogP1.73
Rot. Bonds8

About 2-(dimethylamino)-N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide

2-(dimethylamino)-N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide (PubChem CID 111017303) has the molecular formula C21H36N6O and a molecular weight of 388.56 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide
PubChem CID111017303
Molecular FormulaC21H36N6O
Molecular Weight388.56 g/mol
Exact Mass388.30
IUPAC Name2-(dimethylamino)-N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide
SMILESCCCN1CCC(N/C(=N/C)NCc2cccc(NC(=O)CN(C)C)c2)CC1
InChIInChI=1S/C21H36N6O/c1-5-11-27-12-9-18(10-13-27)25-21(22-2)23-15-17-7-6-8-19(14-17)24-20(28)16-26(3)4/h6-8,14,18H,5,9-13,15-16H2,1-4H3,(H,24,28)(H2,22,23,25)
InChIKeyHPQCFRZTGAXSDA-UHFFFAOYSA-N
XLogP1.73
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(dimethylamino)-N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide 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'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111019267
N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111020019
2-(dimethylamino)-N-[3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111923536
2-(dimethylamino)-N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109439054
2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide
CID 111018105
N-ethyl-2-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111019855
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019262
3-methyl-N-[3-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111317198
2-(dimethylamino)-N-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111568050
2-(dimethylamino)-N-[3-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111210574
N-[3-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111918623
2-methyl-1-(1-propylpiperidin-4-yl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111020073

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide (CID 111017303) is 2-(dimethylamino)-N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide is CCCN1CCC(N/C(=N/C)NCc2cccc(NC(=O)CN(C)C)c2)CC1.
What is the InChIKey of 2-(dimethylamino)-N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide?
The InChIKey is HPQCFRZTGAXSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O/c1-5-11-27-12-9-18(10-13-27)25-21(22-2)23-15-17-7-6-8-19(14-17)24-20(28)16-26(3)4/h6-8,14,18H,5,9-13,15-16H2,1-4H3,(H,24,28)(H2,22,23,25).
What are the key properties of 2-(dimethylamino)-N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide?
2-(dimethylamino)-N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide has a molecular weight of 388.56 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 111017303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).