1-[(4-butoxy-3-methoxyphenyl)methyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea

C21H27FN2O4 — CID 86996503

IUPAC1-[(4-butoxy-3-methoxyphenyl)methyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
SMILESCCCCOc1ccc(CNC(=O)NCC(O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H27FN2O4/c1-3-4-11-28-19-10-5-15(12-20(19)27-2)13-23-21(26)24-14-18(25)16-6-8-17(22)9-7-16/h5-10,12,18,25H,3-4,11,13-14H2,1-2H3,(H2,23,24,26)
InChIKeyBXVHUNDSTMVZCR-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.55
Rot. Bonds10

About 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea

1-[(4-butoxy-3-methoxyphenyl)methyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea (PubChem CID 86996503) has the molecular formula C21H27FN2O4 and a molecular weight of 390.46 g/mol. Its IUPAC name is 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-[(4-butoxy-3-methoxyphenyl)methyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
PubChem CID86996503
Molecular FormulaC21H27FN2O4
Molecular Weight390.46 g/mol
Exact Mass390.20
IUPAC Name1-[(4-butoxy-3-methoxyphenyl)methyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
SMILESCCCCOc1ccc(CNC(=O)NCC(O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H27FN2O4/c1-3-4-11-28-19-10-5-15(12-20(19)27-2)13-23-21(26)24-14-18(25)16-6-8-17(22)9-7-16/h5-10,12,18,25H,3-4,11,13-14H2,1-2H3,(H2,23,24,26)
InChIKeyBXVHUNDSTMVZCR-UHFFFAOYSA-N
XLogP3.55
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.55
H-Bond Donors ≤ 53
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-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 72717760
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[[4-(methoxymethyl)phenyl]methyl]urea
CID 110893336
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]urea
CID 111458129
2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
CID 112547109
2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119284589
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(3-methylphenyl)methyl]urea
CID 110893364
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]urea
CID 110895643
1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea
CID 46762304
1-[(2,5-difluorophenyl)methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea
CID 111102262
3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]carbamoylamino]methyl]-N-propylbenzamide
CID 86996508
(2S)-2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]-4-methylpentanamide
CID 119714660
1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111232993

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
The IUPAC name of 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea (CID 86996503) is 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea.
What is the SMILES notation for 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
The canonical SMILES for 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea is CCCCOc1ccc(CNC(=O)NCC(O)c2ccc(F)cc2)cc1OC.
What is the InChIKey of 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
The InChIKey is BXVHUNDSTMVZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4/c1-3-4-11-28-19-10-5-15(12-20(19)27-2)13-23-21(26)24-14-18(25)16-6-8-17(22)9-7-16/h5-10,12,18,25H,3-4,11,13-14H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
1-[(4-butoxy-3-methoxyphenyl)methyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea has a molecular weight of 390.46 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea is sourced from PubChem (CID 86996503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).