1-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-methyl-3-[2-(3-methylphenoxy)ethyl]urea

C19H22F2N2O2 — CID 31066601

IUPAC1-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-methyl-3-[2-(3-methylphenoxy)ethyl]urea
SMILESCc1cccc(OCCNC(=O)N(C)[C@@H](C)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C19H22F2N2O2/c1-13-5-4-6-16(11-13)25-10-9-22-19(24)23(3)14(2)15-7-8-17(20)18(21)12-15/h4-8,11-12,14H,9-10H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyOSUPTKFIMQEOGQ-AWEZNQCLSA-N
MW348.39 g/mol
LogP4.05
Rot. Bonds6

About 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-methyl-3-[2-(3-methylphenoxy)ethyl]urea

1-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-methyl-3-[2-(3-methylphenoxy)ethyl]urea (PubChem CID 31066601) has the molecular formula C19H22F2N2O2 and a molecular weight of 348.39 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-methyl-3-[2-(3-methylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-methyl-3-[2-(3-methylphenoxy)ethyl]urea
PubChem CID31066601
Molecular FormulaC19H22F2N2O2
Molecular Weight348.39 g/mol
Exact Mass348.16
IUPAC Name1-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-methyl-3-[2-(3-methylphenoxy)ethyl]urea
SMILESCc1cccc(OCCNC(=O)N(C)[C@@H](C)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C19H22F2N2O2/c1-13-5-4-6-16(11-13)25-10-9-22-19(24)23(3)14(2)15-7-8-17(20)18(21)12-15/h4-8,11-12,14H,9-10H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyOSUPTKFIMQEOGQ-AWEZNQCLSA-N
XLogP4.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[2-(3-methylphenoxy)ethyl]-1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 38213707
1-(3,4-difluorophenyl)-N-[2-(3-methylphenoxy)ethyl]ethanamine
CID 60694256
1,1-diethyl-3-[2-(3-methylphenoxy)ethyl]urea
CID 112969935
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 8636590
2-fluoro-6-hydroxy-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 104916567
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136
2-(4-chloro-2-fluorophenyl)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 100547759
2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 111750443
(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 94453898
N-[2-(3-methylphenoxy)ethyl]-2-(propan-2-ylamino)acetamide
CID 54940324
(2R)-N-[2-(4-fluorophenoxy)ethyl]-2-(3-methylphenoxy)propanamide
CID 37363339
2-[1-(4-methoxyphenyl)propylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 112811608

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-methyl-3-[2-(3-methylphenoxy)ethyl]urea?
The IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-methyl-3-[2-(3-methylphenoxy)ethyl]urea (CID 31066601) is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-methyl-3-[2-(3-methylphenoxy)ethyl]urea.
What is the SMILES notation for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-methyl-3-[2-(3-methylphenoxy)ethyl]urea?
The canonical SMILES for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-methyl-3-[2-(3-methylphenoxy)ethyl]urea is Cc1cccc(OCCNC(=O)N(C)[C@@H](C)c2ccc(F)c(F)c2)c1.
What is the InChIKey of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-methyl-3-[2-(3-methylphenoxy)ethyl]urea?
The InChIKey is OSUPTKFIMQEOGQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22F2N2O2/c1-13-5-4-6-16(11-13)25-10-9-22-19(24)23(3)14(2)15-7-8-17(20)18(21)12-15/h4-8,11-12,14H,9-10H2,1-3H3,(H,22,24)/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-methyl-3-[2-(3-methylphenoxy)ethyl]urea?
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-methyl-3-[2-(3-methylphenoxy)ethyl]urea has a molecular weight of 348.39 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-methyl-3-[2-(3-methylphenoxy)ethyl]urea is sourced from PubChem (CID 31066601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).