N,N-dimethyl-4-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide

C23H33N5OS — CID 111874683

IUPACN,N-dimethyl-4-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC1CCCN(Cc2cccs2)C1
InChIInChI=1S/C23H33N5OS/c1-24-23(25-14-18-8-10-20(11-9-18)22(29)27(2)3)26-15-19-6-4-12-28(16-19)17-21-7-5-13-30-21/h5,7-11,13,19H,4,6,12,14-17H2,1-3H3,(H2,24,25,26)
InChIKeyFSAXSNXLKWDUBC-UHFFFAOYSA-N
MW427.62 g/mol
LogP3.03
Rot. Bonds7

About N,N-dimethyl-4-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide

N,N-dimethyl-4-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111874683) has the molecular formula C23H33N5OS and a molecular weight of 427.62 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111874683
Molecular FormulaC23H33N5OS
Molecular Weight427.62 g/mol
Exact Mass427.24
IUPAC NameN,N-dimethyl-4-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC1CCCN(Cc2cccs2)C1
InChIInChI=1S/C23H33N5OS/c1-24-23(25-14-18-8-10-20(11-9-18)22(29)27(2)3)26-15-19-6-4-12-28(16-19)17-21-7-5-13-30-21/h5,7-11,13,19H,4,6,12,14-17H2,1-3H3,(H2,24,25,26)
InChIKeyFSAXSNXLKWDUBC-UHFFFAOYSA-N
XLogP3.03
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-4-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]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

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111184079
4-[[[N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874352
N,N-dimethyl-1-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111570849
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111853938
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111957331
2-methyl-1-prop-2-ynyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 119149145
2-methyl-1-(2-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111136356
1-cyclohexyl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 110957380
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111248277
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111217396
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111881567
1-(2-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111896323

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide (CID 111874683) is N,N-dimethyl-4-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide is C/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC1CCCN(Cc2cccs2)C1.
What is the InChIKey of N,N-dimethyl-4-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is FSAXSNXLKWDUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5OS/c1-24-23(25-14-18-8-10-20(11-9-18)22(29)27(2)3)26-15-19-6-4-12-28(16-19)17-21-7-5-13-30-21/h5,7-11,13,19H,4,6,12,14-17H2,1-3H3,(H2,24,25,26).
What are the key properties of N,N-dimethyl-4-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide?
N,N-dimethyl-4-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 427.62 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111874683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).