1-[1-(4-bromophenyl)ethyl]-3-(9H-xanthen-9-yl)urea

C22H19BrN2O2 — CID 5305724

IUPAC1-[1-(4-bromophenyl)ethyl]-3-(9H-xanthen-9-yl)urea
SMILESCC(NC(=O)NC1c2ccccc2Oc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C22H19BrN2O2/c1-14(15-10-12-16(23)13-11-15)24-22(26)25-21-17-6-2-4-8-19(17)27-20-9-5-3-7-18(20)21/h2-14,21H,1H3,(H2,24,25,26)
InChIKeyAKYBWSDYRSHGHI-UHFFFAOYSA-N
MW423.31 g/mol
LogP5.70
Rot. Bonds3

About 1-[1-(4-bromophenyl)ethyl]-3-(9H-xanthen-9-yl)urea

1-[1-(4-bromophenyl)ethyl]-3-(9H-xanthen-9-yl)urea (PubChem CID 5305724) has the molecular formula C22H19BrN2O2 and a molecular weight of 423.31 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)ethyl]-3-(9H-xanthen-9-yl)urea.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)ethyl]-3-(9H-xanthen-9-yl)urea
PubChem CID5305724
Molecular FormulaC22H19BrN2O2
Molecular Weight423.31 g/mol
Exact Mass422.06
IUPAC Name1-[1-(4-bromophenyl)ethyl]-3-(9H-xanthen-9-yl)urea
SMILESCC(NC(=O)NC1c2ccccc2Oc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C22H19BrN2O2/c1-14(15-10-12-16(23)13-11-15)24-22(26)25-21-17-6-2-4-8-19(17)27-20-9-5-3-7-18(20)21/h2-14,21H,1H3,(H2,24,25,26)
InChIKeyAKYBWSDYRSHGHI-UHFFFAOYSA-N
XLogP5.70
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.31
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 106831663
1-[(1R)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 58762667
1-[1-(4-bromophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
CID 55629466
2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-phenylacetamide
CID 81359115
1-[(3R,4R)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-[(1S)-1-(4-phenylphenyl)ethyl]urea
CID 166350491
1-[1-(4-bromophenyl)ethyl]-3-(2-propan-2-ylphenyl)urea
CID 3676665
2-amino-N-[1-(4-bromophenyl)ethyl]propanamide
CID 60718990
(2R)-2-amino-N-[(1R)-1-(4-bromophenyl)ethyl]propanamide
CID 81359677
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]propanamide
CID 81359524
4-acetyl-N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24515344
2-(3-methylbutoxy)-N-(9H-xanthen-9-yl)propanamide
CID 56547329
1-(3,4-dihydro-2H-chromen-4-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 71941344

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-(9H-xanthen-9-yl)urea?
The IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-(9H-xanthen-9-yl)urea (CID 5305724) is 1-[1-(4-bromophenyl)ethyl]-3-(9H-xanthen-9-yl)urea.
What is the SMILES notation for 1-[1-(4-bromophenyl)ethyl]-3-(9H-xanthen-9-yl)urea?
The canonical SMILES for 1-[1-(4-bromophenyl)ethyl]-3-(9H-xanthen-9-yl)urea is CC(NC(=O)NC1c2ccccc2Oc2ccccc21)c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)ethyl]-3-(9H-xanthen-9-yl)urea?
The InChIKey is AKYBWSDYRSHGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O2/c1-14(15-10-12-16(23)13-11-15)24-22(26)25-21-17-6-2-4-8-19(17)27-20-9-5-3-7-18(20)21/h2-14,21H,1H3,(H2,24,25,26).
What are the key properties of 1-[1-(4-bromophenyl)ethyl]-3-(9H-xanthen-9-yl)urea?
1-[1-(4-bromophenyl)ethyl]-3-(9H-xanthen-9-yl)urea has a molecular weight of 423.31 g/mol, XLogP of 5.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)ethyl]-3-(9H-xanthen-9-yl)urea is sourced from PubChem (CID 5305724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).