N,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide

C23H33N7O — CID 111875213

IUPACN,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCc1ccc(N2CCN(C)CC2)nc1
InChIInChI=1S/C23H33N7O/c1-24-23(26-15-18-5-8-20(9-6-18)22(31)28(2)3)27-17-19-7-10-21(25-16-19)30-13-11-29(4)12-14-30/h5-10,16H,11-15,17H2,1-4H3,(H2,24,26,27)
InChIKeyGLWWKGDAHBMUFS-UHFFFAOYSA-N
MW423.57 g/mol
LogP1.40
Rot. Bonds6

About N,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide

N,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111875213) has the molecular formula C23H33N7O and a molecular weight of 423.57 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111875213
Molecular FormulaC23H33N7O
Molecular Weight423.57 g/mol
Exact Mass423.27
IUPAC NameN,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCc1ccc(N2CCN(C)CC2)nc1
InChIInChI=1S/C23H33N7O/c1-24-23(26-15-18-5-8-20(9-6-18)22(31)28(2)3)27-17-19-7-10-21(25-16-19)30-13-11-29(4)12-14-30/h5-10,16H,11-15,17H2,1-4H3,(H2,24,26,27)
InChIKeyGLWWKGDAHBMUFS-UHFFFAOYSA-N
XLogP1.40
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111875054
1-benzyl-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110954761
N,N-dimethyl-4-[[[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111873687
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropyl)guanidine
CID 111180921
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411252
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471963
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111843381
N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668806
1-[(3-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111177135
1-cyclopentyl-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110992552
1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111648775
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 109428973

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide (CID 111875213) is N,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide is C/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCc1ccc(N2CCN(C)CC2)nc1.
What is the InChIKey of N,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is GLWWKGDAHBMUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O/c1-24-23(26-15-18-5-8-20(9-6-18)22(31)28(2)3)27-17-19-7-10-21(25-16-19)30-13-11-29(4)12-14-30/h5-10,16H,11-15,17H2,1-4H3,(H2,24,26,27).
What are the key properties of N,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide?
N,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 423.57 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111875213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).