2-[4-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide

C20H25ClN4O2 — CID 111294111

IUPAC2-[4-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESC/N=C(/NCCc1ccc(OCC(N)=O)cc1)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN4O2/c1-23-20(25(2)13-16-3-7-17(21)8-4-16)24-12-11-15-5-9-18(10-6-15)27-14-19(22)26/h3-10H,11-14H2,1-2H3,(H2,22,26)(H,23,24)
InChIKeySJCMRYTVBWXDJP-UHFFFAOYSA-N
MW388.90 g/mol
LogP2.45
Rot. Bonds8

About 2-[4-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide

2-[4-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide (PubChem CID 111294111) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 2-[4-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
PubChem CID111294111
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name2-[4-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESC/N=C(/NCCc1ccc(OCC(N)=O)cc1)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN4O2/c1-23-20(25(2)13-16-3-7-17(21)8-4-16)24-12-11-15-5-9-18(10-6-15)27-14-19(22)26/h3-10H,11-14H2,1-2H3,(H2,22,26)(H,23,24)
InChIKeySJCMRYTVBWXDJP-UHFFFAOYSA-N
XLogP2.45
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.45
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-[4-[2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111275449
2-[4-[2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111680783
2-[4-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111305416
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111293499
2-[4-[2-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111720566
methyl 5-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]pentanoate
CID 111293745
1-[(4-chlorophenyl)methyl]-3-(2-methoxyethyl)-1,2-dimethylguanidine;hydroiodide
CID 111294068
N-[4-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111271260
2-[3-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111762603
2-[4-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]phenoxy]acetamide
CID 111271207
1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 110951173
2-[4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 111150322

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide (CID 111294111) is 2-[4-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide is C/N=C(/NCCc1ccc(OCC(N)=O)cc1)N(C)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
The InChIKey is SJCMRYTVBWXDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-23-20(25(2)13-16-3-7-17(21)8-4-16)24-12-11-15-5-9-18(10-6-15)27-14-19(22)26/h3-10H,11-14H2,1-2H3,(H2,22,26)(H,23,24).
What are the key properties of 2-[4-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
2-[4-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide has a molecular weight of 388.90 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide is sourced from PubChem (CID 111294111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).