[2-[[[1-[4-(4-amino-3,5-dibromophenyl)-4-oxobutanoyl]piperidin-4-yl]amino]methyl]phenyl]urea

C23H27Br2N5O3 — CID 21109787

IUPAC[2-[[[1-[4-(4-amino-3,5-dibromophenyl)-4-oxobutanoyl]piperidin-4-yl]amino]methyl]phenyl]urea
SMILESNC(=O)Nc1ccccc1CNC1CCN(C(=O)CCC(=O)c2cc(Br)c(N)c(Br)c2)CC1
InChIInChI=1S/C23H27Br2N5O3/c24-17-11-15(12-18(25)22(17)26)20(31)5-6-21(32)30-9-7-16(8-10-30)28-13-14-3-1-2-4-19(14)29-23(27)33/h1-4,11-12,16,28H,5-10,13,26H2,(H3,27,29,33)
InChIKeyXBYLRAYZCQBVFE-UHFFFAOYSA-N
MW581.31 g/mol
LogP4.03
Rot. Bonds8

About [2-[[[1-[4-(4-amino-3,5-dibromophenyl)-4-oxobutanoyl]piperidin-4-yl]amino]methyl]phenyl]urea

[2-[[[1-[4-(4-amino-3,5-dibromophenyl)-4-oxobutanoyl]piperidin-4-yl]amino]methyl]phenyl]urea (PubChem CID 21109787) has the molecular formula C23H27Br2N5O3 and a molecular weight of 581.31 g/mol. Its IUPAC name is [2-[[[1-[4-(4-amino-3,5-dibromophenyl)-4-oxobutanoyl]piperidin-4-yl]amino]methyl]phenyl]urea.

Molecular Properties

Compound Name[2-[[[1-[4-(4-amino-3,5-dibromophenyl)-4-oxobutanoyl]piperidin-4-yl]amino]methyl]phenyl]urea
PubChem CID21109787
Molecular FormulaC23H27Br2N5O3
Molecular Weight581.31 g/mol
Exact Mass579.05
IUPAC Name[2-[[[1-[4-(4-amino-3,5-dibromophenyl)-4-oxobutanoyl]piperidin-4-yl]amino]methyl]phenyl]urea
SMILESNC(=O)Nc1ccccc1CNC1CCN(C(=O)CCC(=O)c2cc(Br)c(N)c(Br)c2)CC1
InChIInChI=1S/C23H27Br2N5O3/c24-17-11-15(12-18(25)22(17)26)20(31)5-6-21(32)30-9-7-16(8-10-30)28-13-14-3-1-2-4-19(14)29-23(27)33/h1-4,11-12,16,28H,5-10,13,26H2,(H3,27,29,33)
InChIKeyXBYLRAYZCQBVFE-UHFFFAOYSA-N
XLogP4.03
TPSA130.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.31
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [2-[[[1-[4-(4-amino-3,5-dibromophenyl)-4-oxobutanoyl]piperidin-4-yl]amino]methyl]phenyl]urea with MolForge

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Related Compounds

1-(4-amino-3,5-dibromophenyl)-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butane-1,4-dione
CID 21109755
1-(4-amino-3,5-dibromophenyl)-4-[4-(5-naphthalen-2-yl-2-oxo-1H-imidazol-3-yl)piperidin-1-yl]butane-1,4-dione
CID 21109757
4-[(2-bromo-5-fluorophenyl)methylamino]piperidine-1-carboxamide
CID 54902697
N-[2-[(cyclohexylamino)methyl]phenyl]acetamide
CID 66289861
cyclopropyl-[4-[(2-hydroxyphenyl)methylamino]piperidin-1-yl]methanone
CID 43747864
2-[4-[(2-aminophenyl)methylamino]piperidin-1-yl]acetamide
CID 66416889
N-[2-bromo-4-[4-oxo-4-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]butanoyl]phenyl]acetamide
CID 21109753
3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
4-(benzylamino)piperidine-1-carboxamide
CID 43757030
N-[1-[4-(4-chlorophenyl)-4-oxobutanoyl]piperidin-4-yl]-2-methylbenzamide
CID 39512668
1-[4-[(5-bromo-2-chlorophenyl)methylamino]piperidin-1-yl]ethanone
CID 103792409
1-(4-aminobutanoyl)-N-(2-bromophenyl)piperidine-4-carboxamide
CID 119314744

Frequently Asked Questions

What is the IUPAC name of [2-[[[1-[4-(4-amino-3,5-dibromophenyl)-4-oxobutanoyl]piperidin-4-yl]amino]methyl]phenyl]urea?
The IUPAC name of [2-[[[1-[4-(4-amino-3,5-dibromophenyl)-4-oxobutanoyl]piperidin-4-yl]amino]methyl]phenyl]urea (CID 21109787) is [2-[[[1-[4-(4-amino-3,5-dibromophenyl)-4-oxobutanoyl]piperidin-4-yl]amino]methyl]phenyl]urea.
What is the SMILES notation for [2-[[[1-[4-(4-amino-3,5-dibromophenyl)-4-oxobutanoyl]piperidin-4-yl]amino]methyl]phenyl]urea?
The canonical SMILES for [2-[[[1-[4-(4-amino-3,5-dibromophenyl)-4-oxobutanoyl]piperidin-4-yl]amino]methyl]phenyl]urea is NC(=O)Nc1ccccc1CNC1CCN(C(=O)CCC(=O)c2cc(Br)c(N)c(Br)c2)CC1.
What is the InChIKey of [2-[[[1-[4-(4-amino-3,5-dibromophenyl)-4-oxobutanoyl]piperidin-4-yl]amino]methyl]phenyl]urea?
The InChIKey is XBYLRAYZCQBVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Br2N5O3/c24-17-11-15(12-18(25)22(17)26)20(31)5-6-21(32)30-9-7-16(8-10-30)28-13-14-3-1-2-4-19(14)29-23(27)33/h1-4,11-12,16,28H,5-10,13,26H2,(H3,27,29,33).
What are the key properties of [2-[[[1-[4-(4-amino-3,5-dibromophenyl)-4-oxobutanoyl]piperidin-4-yl]amino]methyl]phenyl]urea?
[2-[[[1-[4-(4-amino-3,5-dibromophenyl)-4-oxobutanoyl]piperidin-4-yl]amino]methyl]phenyl]urea has a molecular weight of 581.31 g/mol, XLogP of 4.03, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[1-[4-(4-amino-3,5-dibromophenyl)-4-oxobutanoyl]piperidin-4-yl]amino]methyl]phenyl]urea is sourced from PubChem (CID 21109787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).