1-[1,3-bis(4-bromophenyl)propan-2-yl]-3-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-1-methylurea

C27H30Br2N2O4 — CID 166348129

IUPAC1-[1,3-bis(4-bromophenyl)propan-2-yl]-3-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-1-methylurea
SMILESCOc1cc(CCNC(=O)N(C)C(Cc2ccc(Br)cc2)Cc2ccc(Br)cc2)cc(OC)c1O
InChIInChI=1S/C27H30Br2N2O4/c1-31(27(33)30-13-12-20-16-24(34-2)26(32)25(17-20)35-3)23(14-18-4-8-21(28)9-5-18)15-19-6-10-22(29)11-7-19/h4-11,16-17,23,32H,12-15H2,1-3H3,(H,30,33)
InChIKeyAZOGDGKAYUOGEG-UHFFFAOYSA-N
MW606.36 g/mol
LogP5.97
Rot. Bonds10

About 1-[1,3-bis(4-bromophenyl)propan-2-yl]-3-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-1-methylurea

1-[1,3-bis(4-bromophenyl)propan-2-yl]-3-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-1-methylurea (PubChem CID 166348129) has the molecular formula C27H30Br2N2O4 and a molecular weight of 606.36 g/mol. Its IUPAC name is 1-[1,3-bis(4-bromophenyl)propan-2-yl]-3-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name1-[1,3-bis(4-bromophenyl)propan-2-yl]-3-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-1-methylurea
PubChem CID166348129
Molecular FormulaC27H30Br2N2O4
Molecular Weight606.36 g/mol
Exact Mass604.06
IUPAC Name1-[1,3-bis(4-bromophenyl)propan-2-yl]-3-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-1-methylurea
SMILESCOc1cc(CCNC(=O)N(C)C(Cc2ccc(Br)cc2)Cc2ccc(Br)cc2)cc(OC)c1O
InChIInChI=1S/C27H30Br2N2O4/c1-31(27(33)30-13-12-20-16-24(34-2)26(32)25(17-20)35-3)23(14-18-4-8-21(28)9-5-18)15-19-6-10-22(29)11-7-19/h4-11,16-17,23,32H,12-15H2,1-3H3,(H,30,33)
InChIKeyAZOGDGKAYUOGEG-UHFFFAOYSA-N
XLogP5.97
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.36
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
methyl (2S)-2-(dimethylamino)-4-(4-hydroxy-3,5-dimethoxyphenyl)butanoate
CID 163103661
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-hydroxyethyl)-1-methylurea
CID 108891376
2-(4-bromoanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 40684742
N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide
CID 115193996
2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 23446801
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 91086131
1-[2-(4-bromophenyl)ethyl]-3-[1-(3,4-dimethoxyphenyl)ethyl]urea
CID 108902279
1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108908706
4-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-2-methoxybenzamide
CID 83121333
1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
CID 16573334
5-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 15994186

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis(4-bromophenyl)propan-2-yl]-3-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-1-methylurea?
The IUPAC name of 1-[1,3-bis(4-bromophenyl)propan-2-yl]-3-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-1-methylurea (CID 166348129) is 1-[1,3-bis(4-bromophenyl)propan-2-yl]-3-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-1-methylurea.
What is the SMILES notation for 1-[1,3-bis(4-bromophenyl)propan-2-yl]-3-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-1-methylurea?
The canonical SMILES for 1-[1,3-bis(4-bromophenyl)propan-2-yl]-3-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-1-methylurea is COc1cc(CCNC(=O)N(C)C(Cc2ccc(Br)cc2)Cc2ccc(Br)cc2)cc(OC)c1O.
What is the InChIKey of 1-[1,3-bis(4-bromophenyl)propan-2-yl]-3-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-1-methylurea?
The InChIKey is AZOGDGKAYUOGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Br2N2O4/c1-31(27(33)30-13-12-20-16-24(34-2)26(32)25(17-20)35-3)23(14-18-4-8-21(28)9-5-18)15-19-6-10-22(29)11-7-19/h4-11,16-17,23,32H,12-15H2,1-3H3,(H,30,33).
What are the key properties of 1-[1,3-bis(4-bromophenyl)propan-2-yl]-3-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-1-methylurea?
1-[1,3-bis(4-bromophenyl)propan-2-yl]-3-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-1-methylurea has a molecular weight of 606.36 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-bis(4-bromophenyl)propan-2-yl]-3-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-1-methylurea is sourced from PubChem (CID 166348129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).