3-(3-bromo-5-chloro-2-ethoxyphenyl)-1-[1-(furan-2-yl)ethyl]-1-methylurea

C16H18BrClN2O3 — CID 86869851

IUPAC3-(3-bromo-5-chloro-2-ethoxyphenyl)-1-[1-(furan-2-yl)ethyl]-1-methylurea
SMILESCCOc1c(Br)cc(Cl)cc1NC(=O)N(C)C(C)c1ccco1
InChIInChI=1S/C16H18BrClN2O3/c1-4-22-15-12(17)8-11(18)9-13(15)19-16(21)20(3)10(2)14-6-5-7-23-14/h5-10H,4H2,1-3H3,(H,19,21)
InChIKeyISCUBBMMDMYQGT-UHFFFAOYSA-N
MW401.69 g/mol
LogP5.32
Rot. Bonds5

About 3-(3-bromo-5-chloro-2-ethoxyphenyl)-1-[1-(furan-2-yl)ethyl]-1-methylurea

3-(3-bromo-5-chloro-2-ethoxyphenyl)-1-[1-(furan-2-yl)ethyl]-1-methylurea (PubChem CID 86869851) has the molecular formula C16H18BrClN2O3 and a molecular weight of 401.69 g/mol. Its IUPAC name is 3-(3-bromo-5-chloro-2-ethoxyphenyl)-1-[1-(furan-2-yl)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-(3-bromo-5-chloro-2-ethoxyphenyl)-1-[1-(furan-2-yl)ethyl]-1-methylurea
PubChem CID86869851
Molecular FormulaC16H18BrClN2O3
Molecular Weight401.69 g/mol
Exact Mass400.02
IUPAC Name3-(3-bromo-5-chloro-2-ethoxyphenyl)-1-[1-(furan-2-yl)ethyl]-1-methylurea
SMILESCCOc1c(Br)cc(Cl)cc1NC(=O)N(C)C(C)c1ccco1
InChIInChI=1S/C16H18BrClN2O3/c1-4-22-15-12(17)8-11(18)9-13(15)19-16(21)20(3)10(2)14-6-5-7-23-14/h5-10H,4H2,1-3H3,(H,19,21)
InChIKeyISCUBBMMDMYQGT-UHFFFAOYSA-N
XLogP5.32
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.69
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-bromo-5-chloro-2-ethoxyphenyl)-2-chlorobenzamide
CID 30208430
N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-fluorobenzamide
CID 26159493
N-(3-bromo-5-chloro-2-ethoxyphenyl)but-2-enamide
CID 112725225
N-(3-bromo-5-chloro-2-ethoxyphenyl)-2-chloropyridine-3-carboxamide
CID 60710404
N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-(methylamino)butanamide
CID 60843123
methyl N-[4-(3-bromo-5-chloro-2-ethoxyanilino)-4-oxobutyl]-N-methylcarbamate
CID 86891822
N-(3-bromo-5-chloro-2-ethoxyphenyl)-3-(4-methoxyphenyl)propanamide
CID 26159691
4-ethoxy-N-[(1S)-1-(furan-2-yl)ethyl]-N-methylbenzamide
CID 97029759
4-bromo-N-(3-bromo-5-chloro-2-ethoxyphenyl)-1H-pyrrole-2-carboxamide
CID 60710210
6-amino-N-(3-bromo-5-chloro-2-ethoxyphenyl)hexanamide
CID 43704625
N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-methylpyrrolidine-3-carboxamide
CID 63714766
4-acetyl-N-(3-bromo-5-chloro-2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43041024

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-chloro-2-ethoxyphenyl)-1-[1-(furan-2-yl)ethyl]-1-methylurea?
The IUPAC name of 3-(3-bromo-5-chloro-2-ethoxyphenyl)-1-[1-(furan-2-yl)ethyl]-1-methylurea (CID 86869851) is 3-(3-bromo-5-chloro-2-ethoxyphenyl)-1-[1-(furan-2-yl)ethyl]-1-methylurea.
What is the SMILES notation for 3-(3-bromo-5-chloro-2-ethoxyphenyl)-1-[1-(furan-2-yl)ethyl]-1-methylurea?
The canonical SMILES for 3-(3-bromo-5-chloro-2-ethoxyphenyl)-1-[1-(furan-2-yl)ethyl]-1-methylurea is CCOc1c(Br)cc(Cl)cc1NC(=O)N(C)C(C)c1ccco1.
What is the InChIKey of 3-(3-bromo-5-chloro-2-ethoxyphenyl)-1-[1-(furan-2-yl)ethyl]-1-methylurea?
The InChIKey is ISCUBBMMDMYQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2O3/c1-4-22-15-12(17)8-11(18)9-13(15)19-16(21)20(3)10(2)14-6-5-7-23-14/h5-10H,4H2,1-3H3,(H,19,21).
What are the key properties of 3-(3-bromo-5-chloro-2-ethoxyphenyl)-1-[1-(furan-2-yl)ethyl]-1-methylurea?
3-(3-bromo-5-chloro-2-ethoxyphenyl)-1-[1-(furan-2-yl)ethyl]-1-methylurea has a molecular weight of 401.69 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-chloro-2-ethoxyphenyl)-1-[1-(furan-2-yl)ethyl]-1-methylurea is sourced from PubChem (CID 86869851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).