4-bromo-N-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]benzamide

C28H24BrN3O2 — CID 42767148

IUPAC4-bromo-N-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccc4ccccc4c3)CC2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C28H24BrN3O2/c29-24-9-7-21(8-10-24)27(33)30-25-11-13-26(14-12-25)31-15-17-32(18-16-31)28(34)23-6-5-20-3-1-2-4-22(20)19-23/h1-14,19H,15-18H2,(H,30,33)
InChIKeyABEMLQMOHNKSJE-UHFFFAOYSA-N
MW514.42 g/mol
LogP5.82
Rot. Bonds4

About 4-bromo-N-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]benzamide

4-bromo-N-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 42767148) has the molecular formula C28H24BrN3O2 and a molecular weight of 514.42 g/mol. Its IUPAC name is 4-bromo-N-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
PubChem CID42767148
Molecular FormulaC28H24BrN3O2
Molecular Weight514.42 g/mol
Exact Mass513.11
IUPAC Name4-bromo-N-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccc4ccccc4c3)CC2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C28H24BrN3O2/c29-24-9-7-21(8-10-24)27(33)30-25-11-13-26(14-12-25)31-15-17-32(18-16-31)28(34)23-6-5-20-3-1-2-4-22(20)19-23/h1-14,19H,15-18H2,(H,30,33)
InChIKeyABEMLQMOHNKSJE-UHFFFAOYSA-N
XLogP5.82
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.42
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
CID 1056881
1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
CID 1056891
N-phenyl-4-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109048202
[4-(4-hydroxyphenyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 2120761
naphthalen-2-yl-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 10573019
N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17335407
3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2215467
1-butyl-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
CID 3295410
N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide
CID 55917529
N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-naphthalen-2-ylsulfonylacetamide
CID 4016428
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3,4-dichlorobenzamide
CID 1337040
4-chloro-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17335383

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 4-bromo-N-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]benzamide (CID 42767148) is 4-bromo-N-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]benzamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccc4ccccc4c3)CC2)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is ABEMLQMOHNKSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN3O2/c29-24-9-7-21(8-10-24)27(33)30-25-11-13-26(14-12-25)31-15-17-32(18-16-31)28(34)23-6-5-20-3-1-2-4-22(20)19-23/h1-14,19H,15-18H2,(H,30,33).
What are the key properties of 4-bromo-N-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
4-bromo-N-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 514.42 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 42767148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).