1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]urea

C21H27FN2O — CID 41096953

IUPAC1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]urea
SMILESCC(C)c1ccc(CCNC(=O)N(C)[C@@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H27FN2O/c1-15(2)18-7-5-17(6-8-18)13-14-23-21(25)24(4)16(3)19-9-11-20(22)12-10-19/h5-12,15-16H,13-14H2,1-4H3,(H,23,25)/t16-/m0/s1
InChIKeyQPDHNEUPSBVOPS-INIZCTEOSA-N
MW342.46 g/mol
LogP4.89
Rot. Bonds6

About 1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]urea

1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]urea (PubChem CID 41096953) has the molecular formula C21H27FN2O and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]urea
PubChem CID41096953
Molecular FormulaC21H27FN2O
Molecular Weight342.46 g/mol
Exact Mass342.21
IUPAC Name1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]urea
SMILESCC(C)c1ccc(CCNC(=O)N(C)[C@@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H27FN2O/c1-15(2)18-7-5-17(6-8-18)13-14-23-21(25)24(4)16(3)19-9-11-20(22)12-10-19/h5-12,15-16H,13-14H2,1-4H3,(H,23,25)/t16-/m0/s1
InChIKeyQPDHNEUPSBVOPS-INIZCTEOSA-N
XLogP4.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[1-(4-fluorophenyl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-1-methylurea
CID 51324617
1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea
CID 51935182
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-1-methylurea
CID 115603517
N-[2-(4-fluorophenyl)ethyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 112778014
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(4-fluorophenyl)acetate
CID 9198812
2-(4-fluorophenoxy)-N-[2-(4-propan-2-ylphenyl)ethyl]butanamide
CID 46771830
2-[2-(4-fluorophenyl)ethylamino]-1-(4-propan-2-ylphenyl)ethanone
CID 82101375
1-[(4-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1-methylurea
CID 51274165
2-[acetyl(1-phenylethyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 113161982
N-[2-(4-fluorophenyl)ethyl]-N'-(3-methylbutyl)oxamide
CID 108531969
N-[2-(4-fluorophenyl)ethyl]-2-methylpentanamide
CID 78770059
5-chloro-N-[1-(4-fluorophenyl)ethyl]-N-methylfuran-2-carboxamide
CID 113219634

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]urea?
The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]urea (CID 41096953) is 1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]urea.
What is the SMILES notation for 1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]urea?
The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]urea is CC(C)c1ccc(CCNC(=O)N(C)[C@@H](C)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]urea?
The InChIKey is QPDHNEUPSBVOPS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27FN2O/c1-15(2)18-7-5-17(6-8-18)13-14-23-21(25)24(4)16(3)19-9-11-20(22)12-10-19/h5-12,15-16H,13-14H2,1-4H3,(H,23,25)/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]urea?
1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]urea has a molecular weight of 342.46 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]urea is sourced from PubChem (CID 41096953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).