2-[[N'-benzyl-N-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C23H32N4O2 — CID 111641258

IUPAC2-[[N'-benzyl-N-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(C(C)CCN/C(=N/Cc2ccccc2)NCC(=O)N(C)C)cc1
InChIInChI=1S/C23H32N4O2/c1-18(20-10-12-21(29-4)13-11-20)14-15-24-23(26-17-22(28)27(2)3)25-16-19-8-6-5-7-9-19/h5-13,18H,14-17H2,1-4H3,(H2,24,25,26)
InChIKeyWPMMITAQATYEBN-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.01
Rot. Bonds9

About 2-[[N'-benzyl-N-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-benzyl-N-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111641258) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-benzyl-N-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111641258
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name2-[[N'-benzyl-N-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(C(C)CCN/C(=N/Cc2ccccc2)NCC(=O)N(C)C)cc1
InChIInChI=1S/C23H32N4O2/c1-18(20-10-12-21(29-4)13-11-20)14-15-24-23(26-17-22(28)27(2)3)25-16-19-8-6-5-7-9-19/h5-13,18H,14-17H2,1-4H3,(H2,24,25,26)
InChIKeyWPMMITAQATYEBN-UHFFFAOYSA-N
XLogP3.01
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.01
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'-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768575
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111182548
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111841910
2-[[N-(2-ethoxyethyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842560
2-[[N-[2-(2-chlorophenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842534
2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-naphthalen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037918
2-[[N-[3-(N-ethylanilino)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842854
2-[[N'-[(4-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111538261
2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541435
2-[[N'-[(4-methoxyphenyl)methyl]-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111770153
2-[[N'-benzyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364091
2-[[N'-[(3-methoxyphenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111770013

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-benzyl-N-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-benzyl-N-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111641258) is 2-[[N'-benzyl-N-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-benzyl-N-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-benzyl-N-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]-N,N-dimethylacetamide is COc1ccc(C(C)CCN/C(=N/Cc2ccccc2)NCC(=O)N(C)C)cc1.
What is the InChIKey of 2-[[N'-benzyl-N-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is WPMMITAQATYEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-18(20-10-12-21(29-4)13-11-20)14-15-24-23(26-17-22(28)27(2)3)25-16-19-8-6-5-7-9-19/h5-13,18H,14-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-[[N'-benzyl-N-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-benzyl-N-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 396.54 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-benzyl-N-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111641258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).