1-benzyl-1-[2-[4-(4-butoxyphenyl)phenoxy]ethyl]-3-methylurea

C27H32N2O3 — CID 54220876

IUPAC1-benzyl-1-[2-[4-(4-butoxyphenyl)phenoxy]ethyl]-3-methylurea
SMILESCCCCOc1ccc(-c2ccc(OCCN(Cc3ccccc3)C(=O)NC)cc2)cc1
InChIInChI=1S/C27H32N2O3/c1-3-4-19-31-25-14-10-23(11-15-25)24-12-16-26(17-13-24)32-20-18-29(27(30)28-2)21-22-8-6-5-7-9-22/h5-17H,3-4,18-21H2,1-2H3,(H,28,30)
InChIKeyQCMTXYNANUOFOT-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.75
Rot. Bonds11

About 1-benzyl-1-[2-[4-(4-butoxyphenyl)phenoxy]ethyl]-3-methylurea

1-benzyl-1-[2-[4-(4-butoxyphenyl)phenoxy]ethyl]-3-methylurea (PubChem CID 54220876) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 1-benzyl-1-[2-[4-(4-butoxyphenyl)phenoxy]ethyl]-3-methylurea.

Molecular Properties

Compound Name1-benzyl-1-[2-[4-(4-butoxyphenyl)phenoxy]ethyl]-3-methylurea
PubChem CID54220876
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name1-benzyl-1-[2-[4-(4-butoxyphenyl)phenoxy]ethyl]-3-methylurea
SMILESCCCCOc1ccc(-c2ccc(OCCN(Cc3ccccc3)C(=O)NC)cc2)cc1
InChIInChI=1S/C27H32N2O3/c1-3-4-19-31-25-14-10-23(11-15-25)24-12-16-26(17-13-24)32-20-18-29(27(30)28-2)21-22-8-6-5-7-9-22/h5-17H,3-4,18-21H2,1-2H3,(H,28,30)
InChIKeyQCMTXYNANUOFOT-UHFFFAOYSA-N
XLogP5.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,5-difluorophenyl)methyl]-1-[2-[4-(4-hydroxyphenyl)phenoxy]ethyl]-3-methylurea
CID 54016995
[3,4,5-triacetyloxy-6-[4-[4-[2-[benzyl(methylcarbamoyl)amino]ethoxy]phenyl]phenoxy]oxan-2-yl]methyl acetate
CID 67809272
1-benzyl-1-[2-[4-(4-hydroxyphenyl)phenoxy]ethyl]urea
CID 54400596
N-benzyl-N-[2-[benzyl-(4-propoxybenzoyl)amino]ethyl]-4-propoxybenzamide
CID 4939619
1-benzyl-1-(2-methoxyethyl)-3-pentylurea
CID 86913997
1-[(4-fluorophenyl)methyl]-3-methyl-1-[2-(4-nitrophenoxy)ethyl]urea
CID 67809437
N-benzyl-N-(2-cyanoethyl)-4-pentoxybenzamide
CID 43911706
N'-(4-butoxybenzoyl)-4-phenylbenzohydrazide
CID 3096307
N,N-dibenzyl-2-[4-(2-ethoxyethoxy)phenoxy]acetamide
CID 4732976
1-benzyl-1-ethyl-3-(2-phenoxyethyl)urea
CID 108887045
methyl 3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-ethoxy-2-methylpropanoate
CID 70997911
3-(4-butoxyphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
CID 121085289

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[2-[4-(4-butoxyphenyl)phenoxy]ethyl]-3-methylurea?
The IUPAC name of 1-benzyl-1-[2-[4-(4-butoxyphenyl)phenoxy]ethyl]-3-methylurea (CID 54220876) is 1-benzyl-1-[2-[4-(4-butoxyphenyl)phenoxy]ethyl]-3-methylurea.
What is the SMILES notation for 1-benzyl-1-[2-[4-(4-butoxyphenyl)phenoxy]ethyl]-3-methylurea?
The canonical SMILES for 1-benzyl-1-[2-[4-(4-butoxyphenyl)phenoxy]ethyl]-3-methylurea is CCCCOc1ccc(-c2ccc(OCCN(Cc3ccccc3)C(=O)NC)cc2)cc1.
What is the InChIKey of 1-benzyl-1-[2-[4-(4-butoxyphenyl)phenoxy]ethyl]-3-methylurea?
The InChIKey is QCMTXYNANUOFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-3-4-19-31-25-14-10-23(11-15-25)24-12-16-26(17-13-24)32-20-18-29(27(30)28-2)21-22-8-6-5-7-9-22/h5-17H,3-4,18-21H2,1-2H3,(H,28,30).
What are the key properties of 1-benzyl-1-[2-[4-(4-butoxyphenyl)phenoxy]ethyl]-3-methylurea?
1-benzyl-1-[2-[4-(4-butoxyphenyl)phenoxy]ethyl]-3-methylurea has a molecular weight of 432.56 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[2-[4-(4-butoxyphenyl)phenoxy]ethyl]-3-methylurea is sourced from PubChem (CID 54220876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).