N-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]-2-oxochromene-3-carboxamide

C27H24BrN3O3 — CID 11699253

IUPACN-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1cc(Br)ccc1N1CCN(Cc2ccccc2)CC1)c1cc2ccccc2oc1=O
InChIInChI=1S/C27H24BrN3O3/c28-21-10-11-24(31-14-12-30(13-15-31)18-19-6-2-1-3-7-19)23(17-21)29-26(32)22-16-20-8-4-5-9-25(20)34-27(22)33/h1-11,16-17H,12-15,18H2,(H,29,32)
InChIKeyRVLRVRRSGYQIIQ-UHFFFAOYSA-N
MW518.41 g/mol
LogP5.13
Rot. Bonds5

About N-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]-2-oxochromene-3-carboxamide

N-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]-2-oxochromene-3-carboxamide (PubChem CID 11699253) has the molecular formula C27H24BrN3O3 and a molecular weight of 518.41 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]-2-oxochromene-3-carboxamide
PubChem CID11699253
Molecular FormulaC27H24BrN3O3
Molecular Weight518.41 g/mol
Exact Mass517.10
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1cc(Br)ccc1N1CCN(Cc2ccccc2)CC1)c1cc2ccccc2oc1=O
InChIInChI=1S/C27H24BrN3O3/c28-21-10-11-24(31-14-12-30(13-15-31)18-19-6-2-1-3-7-19)23(17-21)29-26(32)22-16-20-8-4-5-9-25(20)34-27(22)33/h1-11,16-17H,12-15,18H2,(H,29,32)
InChIKeyRVLRVRRSGYQIIQ-UHFFFAOYSA-N
XLogP5.13
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.41
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]naphthalene-1-carboxamide
CID 11496999
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-oxochromene-3-carboxamide
CID 35355077
N-[2-(4-benzylpiperazin-1-yl)-5-phenylphenyl]naphthalene-1-carboxamide
CID 11584133
2-(4-benzylpiperazin-1-yl)-5-bromophenol
CID 46737219
N-[(1-benzylpyrazol-4-yl)methyl]-2-oxochromene-3-carboxamide
CID 51115685
N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-(2-carbamoyl-4-fluorophenyl)piperazine-1-carboxamide
CID 167845699
6-bromo-2-oxo-N-phenylchromene-3-carboxamide
CID 747661
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxochromene-3-carboxamide
CID 18121067
3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 8642896
1-benzyl-4-(4-bromo-2-fluorophenyl)piperazine
CID 130302892
2-(4-benzylpiperazin-1-yl)-5-bromoaniline
CID 11544746
methyl 3-(1-benzofuran-2-carbonylamino)-4-(4-ethylpiperazin-1-yl)benzoate
CID 7328887

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]-2-oxochromene-3-carboxamide (CID 11699253) is N-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]-2-oxochromene-3-carboxamide is O=C(Nc1cc(Br)ccc1N1CCN(Cc2ccccc2)CC1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]-2-oxochromene-3-carboxamide?
The InChIKey is RVLRVRRSGYQIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN3O3/c28-21-10-11-24(31-14-12-30(13-15-31)18-19-6-2-1-3-7-19)23(17-21)29-26(32)22-16-20-8-4-5-9-25(20)34-27(22)33/h1-11,16-17H,12-15,18H2,(H,29,32).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]-2-oxochromene-3-carboxamide?
N-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]-2-oxochromene-3-carboxamide has a molecular weight of 518.41 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 11699253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).