2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide

C20H25ClN4O2 — CID 111882831

IUPAC2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESC/N=C(\NCCc1ccccc1Cl)NCC(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C20H25ClN4O2/c1-22-20(23-12-11-16-5-3-4-6-18(16)21)25-14-19(26)24-13-15-7-9-17(27-2)10-8-15/h3-10H,11-14H2,1-2H3,(H,24,26)(H2,22,23,25)
InChIKeyYEFJRRBJHRYDHM-UHFFFAOYSA-N
MW388.90 g/mol
LogP2.37
Rot. Bonds8

About 2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide

2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 111882831) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID111882831
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESC/N=C(\NCCc1ccccc1Cl)NCC(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C20H25ClN4O2/c1-22-20(23-12-11-16-5-3-4-6-18(16)21)25-14-19(26)24-13-15-7-9-17(27-2)10-8-15/h3-10H,11-14H2,1-2H3,(H,24,26)(H2,22,23,25)
InChIKeyYEFJRRBJHRYDHM-UHFFFAOYSA-N
XLogP2.37
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.37
H-Bond Donors ≤ 53
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

N-benzyl-2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111169651
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]acetamide
CID 111418101
2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111265662
N-[(4-methoxyphenyl)methyl]-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide
CID 111128467
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111239711
3-[2-[[N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633912
2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111888554
2-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111641357
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111628299
2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111869260
2-[[N-[2-(2-chlorophenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842534
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111850914

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide (CID 111882831) is 2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide is C/N=C(\NCCc1ccccc1Cl)NCC(=O)NCc1ccc(OC)cc1.
What is the InChIKey of 2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is YEFJRRBJHRYDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-22-20(23-12-11-16-5-3-4-6-18(16)21)25-14-19(26)24-13-15-7-9-17(27-2)10-8-15/h3-10H,11-14H2,1-2H3,(H,24,26)(H2,22,23,25).
What are the key properties of 2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 388.90 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 111882831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).