1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-3-(2,2-dimethoxyethyl)urea

C21H27BrN4O3 — CID 137407284

IUPAC1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-3-(2,2-dimethoxyethyl)urea
SMILESCOC(CNC(=O)Nc1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1)OC
InChIInChI=1S/C21H27BrN4O3/c1-28-20(29-2)15-23-21(27)24-17-5-9-19(10-6-17)26-13-11-25(12-14-26)18-7-3-16(22)4-8-18/h3-10,20H,11-15H2,1-2H3,(H2,23,24,27)
InChIKeyLIVQJYLJYDMHAT-UHFFFAOYSA-N
MW463.38 g/mol
LogP3.52
Rot. Bonds7

About 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-3-(2,2-dimethoxyethyl)urea

1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-3-(2,2-dimethoxyethyl)urea (PubChem CID 137407284) has the molecular formula C21H27BrN4O3 and a molecular weight of 463.38 g/mol. Its IUPAC name is 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-3-(2,2-dimethoxyethyl)urea.

Molecular Properties

Compound Name1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-3-(2,2-dimethoxyethyl)urea
PubChem CID137407284
Molecular FormulaC21H27BrN4O3
Molecular Weight463.38 g/mol
Exact Mass462.13
IUPAC Name1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-3-(2,2-dimethoxyethyl)urea
SMILESCOC(CNC(=O)Nc1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1)OC
InChIInChI=1S/C21H27BrN4O3/c1-28-20(29-2)15-23-21(27)24-17-5-9-19(10-6-17)26-13-11-25(12-14-26)18-7-3-16(22)4-8-18/h3-10,20H,11-15H2,1-2H3,(H2,23,24,27)
InChIKeyLIVQJYLJYDMHAT-UHFFFAOYSA-N
XLogP3.52
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea
CID 127586988
1-(2,2-dimethoxyethyl)-3-(4-ethoxyphenyl)urea
CID 3823271
2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid
CID 63179912
(2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838136
1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea
CID 4524183
1-ethyl-3-(4-piperidin-1-ylphenyl)urea
CID 108890460
N-[4-(azepan-1-yl)phenyl]-2-[(4-methoxyphenyl)carbamoylamino]acetamide
CID 17463645
1-(4-bromophenyl)-3-(2-methoxyethoxymethyl)urea
CID 108894240
4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81072595
1-(4-bromophenyl)-3-[(2R)-2-cyanopropyl]urea
CID 95975275
1-(cyclohexylmethyl)-3-(4-piperidin-1-ylphenyl)urea
CID 108902937
(2S)-N-(4-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]propanamide
CID 2096677

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-3-(2,2-dimethoxyethyl)urea?
The IUPAC name of 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-3-(2,2-dimethoxyethyl)urea (CID 137407284) is 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-3-(2,2-dimethoxyethyl)urea.
What is the SMILES notation for 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-3-(2,2-dimethoxyethyl)urea?
The canonical SMILES for 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-3-(2,2-dimethoxyethyl)urea is COC(CNC(=O)Nc1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1)OC.
What is the InChIKey of 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-3-(2,2-dimethoxyethyl)urea?
The InChIKey is LIVQJYLJYDMHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O3/c1-28-20(29-2)15-23-21(27)24-17-5-9-19(10-6-17)26-13-11-25(12-14-26)18-7-3-16(22)4-8-18/h3-10,20H,11-15H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-3-(2,2-dimethoxyethyl)urea?
1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-3-(2,2-dimethoxyethyl)urea has a molecular weight of 463.38 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-3-(2,2-dimethoxyethyl)urea is sourced from PubChem (CID 137407284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).