1-(2,6-dimethylphenyl)-3-[N'-methyl-N-[2-(2-phenylethoxy)ethyl]carbamimidoyl]urea

C21H28N4O2 — CID 54045288

IUPAC1-(2,6-dimethylphenyl)-3-[N'-methyl-N-[2-(2-phenylethoxy)ethyl]carbamimidoyl]urea
SMILESC/N=C(\NCCOCCc1ccccc1)NC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C21H28N4O2/c1-16-8-7-9-17(2)19(16)24-21(26)25-20(22-3)23-13-15-27-14-12-18-10-5-4-6-11-18/h4-11H,12-15H2,1-3H3,(H3,22,23,24,25,26)
InChIKeyLPCYZQZPVCYFFS-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.26
Rot. Bonds7

About 1-(2,6-dimethylphenyl)-3-[N'-methyl-N-[2-(2-phenylethoxy)ethyl]carbamimidoyl]urea

1-(2,6-dimethylphenyl)-3-[N'-methyl-N-[2-(2-phenylethoxy)ethyl]carbamimidoyl]urea (PubChem CID 54045288) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[N'-methyl-N-[2-(2-phenylethoxy)ethyl]carbamimidoyl]urea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[N'-methyl-N-[2-(2-phenylethoxy)ethyl]carbamimidoyl]urea
PubChem CID54045288
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-(2,6-dimethylphenyl)-3-[N'-methyl-N-[2-(2-phenylethoxy)ethyl]carbamimidoyl]urea
SMILESC/N=C(\NCCOCCc1ccccc1)NC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C21H28N4O2/c1-16-8-7-9-17(2)19(16)24-21(26)25-20(22-3)23-13-15-27-14-12-18-10-5-4-6-11-18/h4-11H,12-15H2,1-3H3,(H3,22,23,24,25,26)
InChIKeyLPCYZQZPVCYFFS-UHFFFAOYSA-N
XLogP3.26
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethylphenyl)-2-(2-phenylethoxy)acetamide
CID 86871191
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134479
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198733
1-benzyl-3-(2,6-dimethylphenyl)urea
CID 2823182
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111499345
2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111128572
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171807
2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111970962
2-methyl-1-[(3-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111901243
1-(2-ethoxyethyl)-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198953
1-benzyl-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110952649
1-(4-ethoxybutyl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111946076

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[N'-methyl-N-[2-(2-phenylethoxy)ethyl]carbamimidoyl]urea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[N'-methyl-N-[2-(2-phenylethoxy)ethyl]carbamimidoyl]urea (CID 54045288) is 1-(2,6-dimethylphenyl)-3-[N'-methyl-N-[2-(2-phenylethoxy)ethyl]carbamimidoyl]urea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[N'-methyl-N-[2-(2-phenylethoxy)ethyl]carbamimidoyl]urea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[N'-methyl-N-[2-(2-phenylethoxy)ethyl]carbamimidoyl]urea is C/N=C(\NCCOCCc1ccccc1)NC(=O)Nc1c(C)cccc1C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[N'-methyl-N-[2-(2-phenylethoxy)ethyl]carbamimidoyl]urea?
The InChIKey is LPCYZQZPVCYFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-16-8-7-9-17(2)19(16)24-21(26)25-20(22-3)23-13-15-27-14-12-18-10-5-4-6-11-18/h4-11H,12-15H2,1-3H3,(H3,22,23,24,25,26).
What are the key properties of 1-(2,6-dimethylphenyl)-3-[N'-methyl-N-[2-(2-phenylethoxy)ethyl]carbamimidoyl]urea?
1-(2,6-dimethylphenyl)-3-[N'-methyl-N-[2-(2-phenylethoxy)ethyl]carbamimidoyl]urea has a molecular weight of 368.48 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[N'-methyl-N-[2-(2-phenylethoxy)ethyl]carbamimidoyl]urea is sourced from PubChem (CID 54045288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).