2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide

C22H35N5O4 — CID 110048288

IUPAC2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOCCC(=O)N1CCC(N/C(=N/Cc2ccc(OC)cc2)NCC(=O)N(C)C)CC1
InChIInChI=1S/C22H35N5O4/c1-26(2)21(29)16-24-22(23-15-17-5-7-19(31-4)8-6-17)25-18-9-12-27(13-10-18)20(28)11-14-30-3/h5-8,18H,9-16H2,1-4H3,(H2,23,24,25)
InChIKeyNNBYAGNCCAWUDN-UHFFFAOYSA-N
MW433.55 g/mol
LogP0.85
Rot. Bonds9

About 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110048288) has the molecular formula C22H35N5O4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110048288
Molecular FormulaC22H35N5O4
Molecular Weight433.55 g/mol
Exact Mass433.27
IUPAC Name2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOCCC(=O)N1CCC(N/C(=N/Cc2ccc(OC)cc2)NCC(=O)N(C)C)CC1
InChIInChI=1S/C22H35N5O4/c1-26(2)21(29)16-24-22(23-15-17-5-7-19(31-4)8-6-17)25-18-9-12-27(13-10-18)20(28)11-14-30-3/h5-8,18H,9-16H2,1-4H3,(H2,23,24,25)
InChIKeyNNBYAGNCCAWUDN-UHFFFAOYSA-N
XLogP0.85
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 50.85
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

2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048287
2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039212
2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110038915
2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841723
2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111763741
2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039672
2-[[N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110047310
tert-butyl 3-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]pyrrolidine-1-carboxylate
CID 110040091
2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040252
2-[[N'-[(4-methoxyphenyl)methyl]-N-(4-phenylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039504
2-[[N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049693
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768893

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110048288) is 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide is COCCC(=O)N1CCC(N/C(=N/Cc2ccc(OC)cc2)NCC(=O)N(C)C)CC1.
What is the InChIKey of 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is NNBYAGNCCAWUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O4/c1-26(2)21(29)16-24-22(23-15-17-5-7-19(31-4)8-6-17)25-18-9-12-27(13-10-18)20(28)11-14-30-3/h5-8,18H,9-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 433.55 g/mol, XLogP of 0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110048288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).