1-(2-methoxyethyl)-3-[6-[[2-methoxyethyl-(2-methylphenyl)carbamoyl]amino]hexyl]-1-(2-methylphenyl)urea

C28H42N4O4 — CID 3841636

IUPAC1-(2-methoxyethyl)-3-[6-[[2-methoxyethyl-(2-methylphenyl)carbamoyl]amino]hexyl]-1-(2-methylphenyl)urea
SMILESCOCCN(C(=O)NCCCCCCNC(=O)N(CCOC)c1ccccc1C)c1ccccc1C
InChIInChI=1S/C28H42N4O4/c1-23-13-7-9-15-25(23)31(19-21-35-3)27(33)29-17-11-5-6-12-18-30-28(34)32(20-22-36-4)26-16-10-8-14-24(26)2/h7-10,13-16H,5-6,11-12,17-22H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyQURSWZUEGCWLAG-UHFFFAOYSA-N
MW498.67 g/mol
LogP4.89
Rot. Bonds15

About 1-(2-methoxyethyl)-3-[6-[[2-methoxyethyl-(2-methylphenyl)carbamoyl]amino]hexyl]-1-(2-methylphenyl)urea

1-(2-methoxyethyl)-3-[6-[[2-methoxyethyl-(2-methylphenyl)carbamoyl]amino]hexyl]-1-(2-methylphenyl)urea (PubChem CID 3841636) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[6-[[2-methoxyethyl-(2-methylphenyl)carbamoyl]amino]hexyl]-1-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[6-[[2-methoxyethyl-(2-methylphenyl)carbamoyl]amino]hexyl]-1-(2-methylphenyl)urea
PubChem CID3841636
Molecular FormulaC28H42N4O4
Molecular Weight498.67 g/mol
Exact Mass498.32
IUPAC Name1-(2-methoxyethyl)-3-[6-[[2-methoxyethyl-(2-methylphenyl)carbamoyl]amino]hexyl]-1-(2-methylphenyl)urea
SMILESCOCCN(C(=O)NCCCCCCNC(=O)N(CCOC)c1ccccc1C)c1ccccc1C
InChIInChI=1S/C28H42N4O4/c1-23-13-7-9-15-25(23)31(19-21-35-3)27(33)29-17-11-5-6-12-18-30-28(34)32(20-22-36-4)26-16-10-8-14-24(26)2/h7-10,13-16H,5-6,11-12,17-22H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyQURSWZUEGCWLAG-UHFFFAOYSA-N
XLogP4.89
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)-1,3-dioctadecylurea
CID 141260118
1-(3-aminopropyl)-3-butyl-1-(2-methylphenyl)urea
CID 43318701
3-[N-(3-methoxypropanoyl)-2-methylanilino]propanoic acid
CID 62590215
3-[N-(1-methoxypropan-2-ylcarbamoyl)-2-methylanilino]propanoic acid
CID 61183120
3-[2-methyl-N-(pent-3-ynylcarbamoyl)anilino]propanoic acid
CID 116644797
3-butyl-1-methyl-1-(2-methylphenyl)urea
CID 116655391
1-benzyl-1-(2-methoxyethyl)-3-pentylurea
CID 86913997
3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid
CID 61209422
methyl 3-(N-acetyl-2-methylanilino)propanoate
CID 75507009
3-[N-(2-methoxyethylcarbamoyl)anilino]propanoic acid
CID 61187915
2-fluoro-N-(5-methoxypentyl)-3-methylbenzamide
CID 103764860
N-[3-(2-methoxyethoxy)propyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 55408036

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[6-[[2-methoxyethyl-(2-methylphenyl)carbamoyl]amino]hexyl]-1-(2-methylphenyl)urea?
The IUPAC name of 1-(2-methoxyethyl)-3-[6-[[2-methoxyethyl-(2-methylphenyl)carbamoyl]amino]hexyl]-1-(2-methylphenyl)urea (CID 3841636) is 1-(2-methoxyethyl)-3-[6-[[2-methoxyethyl-(2-methylphenyl)carbamoyl]amino]hexyl]-1-(2-methylphenyl)urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[6-[[2-methoxyethyl-(2-methylphenyl)carbamoyl]amino]hexyl]-1-(2-methylphenyl)urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[6-[[2-methoxyethyl-(2-methylphenyl)carbamoyl]amino]hexyl]-1-(2-methylphenyl)urea is COCCN(C(=O)NCCCCCCNC(=O)N(CCOC)c1ccccc1C)c1ccccc1C.
What is the InChIKey of 1-(2-methoxyethyl)-3-[6-[[2-methoxyethyl-(2-methylphenyl)carbamoyl]amino]hexyl]-1-(2-methylphenyl)urea?
The InChIKey is QURSWZUEGCWLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O4/c1-23-13-7-9-15-25(23)31(19-21-35-3)27(33)29-17-11-5-6-12-18-30-28(34)32(20-22-36-4)26-16-10-8-14-24(26)2/h7-10,13-16H,5-6,11-12,17-22H2,1-4H3,(H,29,33)(H,30,34).
What are the key properties of 1-(2-methoxyethyl)-3-[6-[[2-methoxyethyl-(2-methylphenyl)carbamoyl]amino]hexyl]-1-(2-methylphenyl)urea?
1-(2-methoxyethyl)-3-[6-[[2-methoxyethyl-(2-methylphenyl)carbamoyl]amino]hexyl]-1-(2-methylphenyl)urea has a molecular weight of 498.67 g/mol, XLogP of 4.89, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[6-[[2-methoxyethyl-(2-methylphenyl)carbamoyl]amino]hexyl]-1-(2-methylphenyl)urea is sourced from PubChem (CID 3841636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).