N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-4-bromo-1H-pyrrole-2-carboxamide

C23H25BrN4O — CID 55850060

IUPACN-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1)c1cc(Br)c[nH]1
InChIInChI=1S/C23H25BrN4O/c24-20-14-22(25-15-20)23(29)26-21-8-6-19(7-9-21)17-28-12-10-27(11-13-28)16-18-4-2-1-3-5-18/h1-9,14-15,25H,10-13,16-17H2,(H,26,29)
InChIKeyQEANJUDFWUETKO-UHFFFAOYSA-N
MW453.38 g/mol
LogP4.35
Rot. Bonds6

About N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-4-bromo-1H-pyrrole-2-carboxamide

N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-4-bromo-1H-pyrrole-2-carboxamide (PubChem CID 55850060) has the molecular formula C23H25BrN4O and a molecular weight of 453.38 g/mol. Its IUPAC name is N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-4-bromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-4-bromo-1H-pyrrole-2-carboxamide
PubChem CID55850060
Molecular FormulaC23H25BrN4O
Molecular Weight453.38 g/mol
Exact Mass452.12
IUPAC NameN-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1)c1cc(Br)c[nH]1
InChIInChI=1S/C23H25BrN4O/c24-20-14-22(25-15-20)23(29)26-21-8-6-19(7-9-21)17-28-12-10-27(11-13-28)16-18-4-2-1-3-5-18/h1-9,14-15,25H,10-13,16-17H2,(H,26,29)
InChIKeyQEANJUDFWUETKO-UHFFFAOYSA-N
XLogP4.35
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]acetic acid
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4-bromo-N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]-1H-pyrrole-2-carboxamide
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4-bromo-N-(4-bromo-3-chlorophenyl)-1H-pyrrole-2-carboxamide
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4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-N-phenylbenzamide
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N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-(phenylcarbamoylamino)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-4-bromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-4-bromo-1H-pyrrole-2-carboxamide (CID 55850060) is N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-4-bromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-4-bromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-4-bromo-1H-pyrrole-2-carboxamide is O=C(Nc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1)c1cc(Br)c[nH]1.
What is the InChIKey of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-4-bromo-1H-pyrrole-2-carboxamide?
The InChIKey is QEANJUDFWUETKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O/c24-20-14-22(25-15-20)23(29)26-21-8-6-19(7-9-21)17-28-12-10-27(11-13-28)16-18-4-2-1-3-5-18/h1-9,14-15,25H,10-13,16-17H2,(H,26,29).
What are the key properties of N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-4-bromo-1H-pyrrole-2-carboxamide?
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-4-bromo-1H-pyrrole-2-carboxamide has a molecular weight of 453.38 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-4-bromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55850060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).