1-(2-bromo-4,5-dimethoxyphenyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea

C19H23BrFN3O3 — CID 60569463

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea
SMILESCOc1cc(Br)c(NC(=O)NCC(c2cccc(F)c2)N(C)C)cc1OC
InChIInChI=1S/C19H23BrFN3O3/c1-24(2)16(12-6-5-7-13(21)8-12)11-22-19(25)23-15-10-18(27-4)17(26-3)9-14(15)20/h5-10,16H,11H2,1-4H3,(H2,22,23,25)
InChIKeyGVPIURXRUODPQF-UHFFFAOYSA-N
MW440.31 g/mol
LogP4.03
Rot. Bonds7

About 1-(2-bromo-4,5-dimethoxyphenyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea

1-(2-bromo-4,5-dimethoxyphenyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea (PubChem CID 60569463) has the molecular formula C19H23BrFN3O3 and a molecular weight of 440.31 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea
PubChem CID60569463
Molecular FormulaC19H23BrFN3O3
Molecular Weight440.31 g/mol
Exact Mass439.09
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea
SMILESCOc1cc(Br)c(NC(=O)NCC(c2cccc(F)c2)N(C)C)cc1OC
InChIInChI=1S/C19H23BrFN3O3/c1-24(2)16(12-6-5-7-13(21)8-12)11-22-19(25)23-15-10-18(27-4)17(26-3)9-14(15)20/h5-10,16H,11H2,1-4H3,(H2,22,23,25)
InChIKeyGVPIURXRUODPQF-UHFFFAOYSA-N
XLogP4.03
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.31
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamoylamino]phenyl]-2-methylpropanamide
CID 55699014
1-(5-chloro-2-methoxyphenyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea
CID 55697126
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 24640038
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide
CID 47025184
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,5-difluorobenzamide
CID 51179438
1-(5-chloro-2-methoxyphenyl)-3-[2-(3-fluorophenyl)-2-methoxyethyl]urea
CID 73168483
(2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-phenylbutanamide
CID 30526386
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 46419114
2-amino-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120669334
2-chloro-4-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamoylamino]-N-methylbenzamide
CID 60543539
1-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-fluorophenyl)urea
CID 41036483
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxyphenyl)urea
CID 51168501

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea (CID 60569463) is 1-(2-bromo-4,5-dimethoxyphenyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea is COc1cc(Br)c(NC(=O)NCC(c2cccc(F)c2)N(C)C)cc1OC.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea?
The InChIKey is GVPIURXRUODPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFN3O3/c1-24(2)16(12-6-5-7-13(21)8-12)11-22-19(25)23-15-10-18(27-4)17(26-3)9-14(15)20/h5-10,16H,11H2,1-4H3,(H2,22,23,25).
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea?
1-(2-bromo-4,5-dimethoxyphenyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea has a molecular weight of 440.31 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea is sourced from PubChem (CID 60569463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).