2-[[N'-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide

C22H30N4O3 — CID 111363553

IUPAC2-[[N'-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(OCCN(C)/C(=N/Cc2ccccc2)NCC(=O)N(C)C)cc1
InChIInChI=1S/C22H30N4O3/c1-25(2)21(27)17-24-22(23-16-18-8-6-5-7-9-18)26(3)14-15-29-20-12-10-19(28-4)11-13-20/h5-13H,14-17H2,1-4H3,(H,23,24)
InChIKeyPUDNZYSLISSSMQ-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.24
Rot. Bonds9

About 2-[[N'-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111363553) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111363553
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name2-[[N'-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(OCCN(C)/C(=N/Cc2ccccc2)NCC(=O)N(C)C)cc1
InChIInChI=1S/C22H30N4O3/c1-25(2)21(27)17-24-22(23-16-18-8-6-5-7-9-18)26(3)14-15-29-20-12-10-19(28-4)11-13-20/h5-13H,14-17H2,1-4H3,(H,23,24)
InChIKeyPUDNZYSLISSSMQ-UHFFFAOYSA-N
XLogP2.24
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-benzyl-N-butyl-N-methylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 111159495
2-[[N'-[(4-methoxyphenyl)methyl]-N-methyl-N-pent-4-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043864
2-[[butylamino-[2-(4-methoxyphenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111363577
2-[[N'-[(4-methoxyphenyl)methyl]-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111770153
2-[[[2-(4-methoxyphenoxy)ethyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363590
3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]-N,N-dimethylpropanamide
CID 111273993
3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]-1-(2-phenoxyethyl)guanidine
CID 111273249
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111182548
N-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide
CID 111273291
N-[3-[[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]methyl]phenyl]acetamide
CID 111273983
2-[[N'-benzyl-N-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111641258
3-[(4-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273776

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide (CID 111363553) is 2-[[N'-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide is COc1ccc(OCCN(C)/C(=N/Cc2ccccc2)NCC(=O)N(C)C)cc1.
What is the InChIKey of 2-[[N'-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is PUDNZYSLISSSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-25(2)21(27)17-24-22(23-16-18-8-6-5-7-9-18)26(3)14-15-29-20-12-10-19(28-4)11-13-20/h5-13H,14-17H2,1-4H3,(H,23,24).
What are the key properties of 2-[[N'-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 398.51 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111363553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).