1-benzyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]-1-propan-2-ylurea

C21H28N2O4 — CID 112975497

IUPAC1-benzyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]-1-propan-2-ylurea
SMILESCOc1cccc(OCCNC(=O)N(Cc2ccccc2)C(C)C)c1OC
InChIInChI=1S/C21H28N2O4/c1-16(2)23(15-17-9-6-5-7-10-17)21(24)22-13-14-27-19-12-8-11-18(25-3)20(19)26-4/h5-12,16H,13-15H2,1-4H3,(H,22,24)
InChIKeyHXNRHPOZRXFEJO-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.70
Rot. Bonds9

About 1-benzyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]-1-propan-2-ylurea

1-benzyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]-1-propan-2-ylurea (PubChem CID 112975497) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-benzyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name1-benzyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]-1-propan-2-ylurea
PubChem CID112975497
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-benzyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]-1-propan-2-ylurea
SMILESCOc1cccc(OCCNC(=O)N(Cc2ccccc2)C(C)C)c1OC
InChIInChI=1S/C21H28N2O4/c1-16(2)23(15-17-9-6-5-7-10-17)21(24)22-13-14-27-19-12-8-11-18(25-3)20(19)26-4/h5-12,16H,13-15H2,1-4H3,(H,22,24)
InChIKeyHXNRHPOZRXFEJO-UHFFFAOYSA-N
XLogP3.70
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[2-(2-methoxyphenoxy)ethyl]-1-propan-2-ylurea
CID 112971419
N-[2-(2,3-dimethoxyphenoxy)ethyl]-2-phenylacetamide
CID 113101933
1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974315
1-benzyl-3-[(2-methoxyphenyl)methyl]-1-propan-2-ylurea
CID 108897327
1-benzyl-3-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylurea
CID 112971306
1-benzyl-3-[3-(4-methylphenoxy)propyl]-1-propan-2-ylurea
CID 108881235
1-benzyl-3-ethyl-1-propan-2-ylurea
CID 108890429
N-[2-(2,3-dimethoxyphenoxy)ethyl]furan-2-carboxamide
CID 113101908
methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 71905565
N-benzyl-3,4,5-trimethoxy-N-[(2R)-1-(2-methoxyphenyl)propan-2-yl]benzamide
CID 52501698
4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid
CID 80537936
N-[2-(2,3-dimethoxyphenoxy)ethyl]-2-(3-fluorophenyl)acetamide
CID 113101954

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]-1-propan-2-ylurea?
The IUPAC name of 1-benzyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]-1-propan-2-ylurea (CID 112975497) is 1-benzyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]-1-propan-2-ylurea.
What is the SMILES notation for 1-benzyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]-1-propan-2-ylurea?
The canonical SMILES for 1-benzyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]-1-propan-2-ylurea is COc1cccc(OCCNC(=O)N(Cc2ccccc2)C(C)C)c1OC.
What is the InChIKey of 1-benzyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]-1-propan-2-ylurea?
The InChIKey is HXNRHPOZRXFEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-16(2)23(15-17-9-6-5-7-10-17)21(24)22-13-14-27-19-12-8-11-18(25-3)20(19)26-4/h5-12,16H,13-15H2,1-4H3,(H,22,24).
What are the key properties of 1-benzyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]-1-propan-2-ylurea?
1-benzyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]-1-propan-2-ylurea has a molecular weight of 372.47 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]-1-propan-2-ylurea is sourced from PubChem (CID 112975497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).