1-[(4-ethoxyphenyl)methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylurea

C20H27N3O4 — CID 55810124

IUPAC1-[(4-ethoxyphenyl)methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylurea
SMILESCCOc1ccc(CN(C)C(=O)NCc2ccc(OCCOC)nc2)cc1
InChIInChI=1S/C20H27N3O4/c1-4-26-18-8-5-16(6-9-18)15-23(2)20(24)22-14-17-7-10-19(21-13-17)27-12-11-25-3/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,22,24)
InChIKeyCAPFVOKVAZECKL-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.85
Rot. Bonds10

About 1-[(4-ethoxyphenyl)methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylurea

1-[(4-ethoxyphenyl)methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylurea (PubChem CID 55810124) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylurea.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylurea
PubChem CID55810124
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name1-[(4-ethoxyphenyl)methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylurea
SMILESCCOc1ccc(CN(C)C(=O)NCc2ccc(OCCOC)nc2)cc1
InChIInChI=1S/C20H27N3O4/c1-4-26-18-8-5-16(6-9-18)15-23(2)20(24)22-14-17-7-10-19(21-13-17)27-12-11-25-3/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,22,24)
InChIKeyCAPFVOKVAZECKL-UHFFFAOYSA-N
XLogP2.85
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylurea
CID 55794420
3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299546
1-benzyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-methylurea
CID 60610844
N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]furan-2-carboxamide
CID 47042423
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylguanidine;hydroiodide
CID 111288322
3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea
CID 60610815
N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-methylsulfonylbenzamide
CID 47042424
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[3-(methoxymethyl)phenyl]methyl]urea
CID 55749404
5-[[[3-methoxypropyl(methyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81095514
2-[[[(4-ethoxyphenyl)methyl-methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111541724
1,3-bis[[4-(dimethylamino)phenyl]methyl]-1-methylurea
CID 38949413
3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
CID 55929302

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylurea?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylurea (CID 55810124) is 1-[(4-ethoxyphenyl)methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylurea.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylurea?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylurea is CCOc1ccc(CN(C)C(=O)NCc2ccc(OCCOC)nc2)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylurea?
The InChIKey is CAPFVOKVAZECKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-4-26-18-8-5-16(6-9-18)15-23(2)20(24)22-14-17-7-10-19(21-13-17)27-12-11-25-3/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,22,24).
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylurea?
1-[(4-ethoxyphenyl)methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylurea has a molecular weight of 373.45 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylurea is sourced from PubChem (CID 55810124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).