1-[2-(3-bromophenyl)ethyl]-3-(3,4-diethoxyphenyl)urea

C19H23BrN2O3 — CID 108901661

IUPAC1-[2-(3-bromophenyl)ethyl]-3-(3,4-diethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NCCc2cccc(Br)c2)cc1OCC
InChIInChI=1S/C19H23BrN2O3/c1-3-24-17-9-8-16(13-18(17)25-4-2)22-19(23)21-11-10-14-6-5-7-15(20)12-14/h5-9,12-13H,3-4,10-11H2,1-2H3,(H2,21,22,23)
InChIKeyNBKHLRRWNFPPRR-UHFFFAOYSA-N
MW407.31 g/mol
LogP4.61
Rot. Bonds8

About 1-[2-(3-bromophenyl)ethyl]-3-(3,4-diethoxyphenyl)urea

1-[2-(3-bromophenyl)ethyl]-3-(3,4-diethoxyphenyl)urea (PubChem CID 108901661) has the molecular formula C19H23BrN2O3 and a molecular weight of 407.31 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)ethyl]-3-(3,4-diethoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)ethyl]-3-(3,4-diethoxyphenyl)urea
PubChem CID108901661
Molecular FormulaC19H23BrN2O3
Molecular Weight407.31 g/mol
Exact Mass406.09
IUPAC Name1-[2-(3-bromophenyl)ethyl]-3-(3,4-diethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NCCc2cccc(Br)c2)cc1OCC
InChIInChI=1S/C19H23BrN2O3/c1-3-24-17-9-8-16(13-18(17)25-4-2)22-19(23)21-11-10-14-6-5-7-15(20)12-14/h5-9,12-13H,3-4,10-11H2,1-2H3,(H2,21,22,23)
InChIKeyNBKHLRRWNFPPRR-UHFFFAOYSA-N
XLogP4.61
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108866790
1-[2-(3-bromophenyl)ethyl]-3-naphthalen-2-ylurea
CID 108901727
1-(4-aminophenyl)-3-[2-(3-bromophenyl)ethyl]urea
CID 108897082
3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid
CID 108901553
2-[4-[2-(3-bromophenyl)ethylcarbamoylamino]phenyl]acetic acid
CID 108901676
1-[2-(3-bromophenyl)ethyl]-3-[(4-ethoxyphenyl)methyl]urea
CID 108884611
1-(2-bromophenyl)-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108868804
1-[2-(3-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891452
1-[2-(3-bromophenyl)ethyl]-3-pyrimidin-2-ylurea
CID 108901668
2-[(3,4-diethoxyphenyl)carbamoylamino]acetic acid
CID 18072393
1-[2-(3-bromophenyl)ethyl]-3-pyridin-2-ylurea
CID 108894672
1-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290602

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)ethyl]-3-(3,4-diethoxyphenyl)urea?
The IUPAC name of 1-[2-(3-bromophenyl)ethyl]-3-(3,4-diethoxyphenyl)urea (CID 108901661) is 1-[2-(3-bromophenyl)ethyl]-3-(3,4-diethoxyphenyl)urea.
What is the SMILES notation for 1-[2-(3-bromophenyl)ethyl]-3-(3,4-diethoxyphenyl)urea?
The canonical SMILES for 1-[2-(3-bromophenyl)ethyl]-3-(3,4-diethoxyphenyl)urea is CCOc1ccc(NC(=O)NCCc2cccc(Br)c2)cc1OCC.
What is the InChIKey of 1-[2-(3-bromophenyl)ethyl]-3-(3,4-diethoxyphenyl)urea?
The InChIKey is NBKHLRRWNFPPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3/c1-3-24-17-9-8-16(13-18(17)25-4-2)22-19(23)21-11-10-14-6-5-7-15(20)12-14/h5-9,12-13H,3-4,10-11H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-(3-bromophenyl)ethyl]-3-(3,4-diethoxyphenyl)urea?
1-[2-(3-bromophenyl)ethyl]-3-(3,4-diethoxyphenyl)urea has a molecular weight of 407.31 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)ethyl]-3-(3,4-diethoxyphenyl)urea is sourced from PubChem (CID 108901661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).