2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C25H35N5O — CID 111359302

IUPAC2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCc1ccccc1C/N=C(\NCC(=O)N(C)C)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H35N5O/c1-20-9-7-8-12-22(20)17-26-25(27-18-24(31)29(2)3)28-23-13-15-30(16-14-23)19-21-10-5-4-6-11-21/h4-12,23H,13-19H2,1-3H3,(H2,26,27,28)
InChIKeyNJKKELIHUOBPSY-UHFFFAOYSA-N
MW421.59 g/mol
LogP2.78
Rot. Bonds7

About 2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111359302) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111359302
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC Name2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCc1ccccc1C/N=C(\NCC(=O)N(C)C)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H35N5O/c1-20-9-7-8-12-22(20)17-26-25(27-18-24(31)29(2)3)28-23-13-15-30(16-14-23)19-21-10-5-4-6-11-21/h4-12,23H,13-19H2,1-3H3,(H2,26,27,28)
InChIKeyNJKKELIHUOBPSY-UHFFFAOYSA-N
XLogP2.78
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111265455
2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110954255
2-[[N-(1-benzylpiperidin-4-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111231946
2-[[N'-benzyl-N-(1-cyclopropylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110038869
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(2,6-dimethylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110048162
2-[[N'-benzyl-N-(1-benzyl-2-methylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043146
2-[[N-cyclopentyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842711
2-[[N'-benzyl-N-(1-phenylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040270
2-[[N-cyclohexyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036232
2-[[N'-benzyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039692
2-[(N'-benzyl-N-cyclopent-3-en-1-ylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110047174
2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111180264

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111359302) is 2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is Cc1ccccc1C/N=C(\NCC(=O)N(C)C)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is NJKKELIHUOBPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O/c1-20-9-7-8-12-22(20)17-26-25(27-18-24(31)29(2)3)28-23-13-15-30(16-14-23)19-21-10-5-4-6-11-21/h4-12,23H,13-19H2,1-3H3,(H2,26,27,28).
What are the key properties of 2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 421.59 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111359302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).