3-bromo-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide

C22H25BrClN3O3 — CID 17128996

IUPAC3-bromo-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)cc1Br
InChIInChI=1S/C22H25BrClN3O3/c1-14(2)22(29)27-11-9-26(10-12-27)20-17(24)5-4-6-18(20)25-21(28)15-7-8-19(30-3)16(23)13-15/h4-8,13-14H,9-12H2,1-3H3,(H,25,28)
InChIKeyIFJPTGHVVRUFTO-UHFFFAOYSA-N
MW494.82 g/mol
LogP4.67
Rot. Bonds5

About 3-bromo-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide

3-bromo-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide (PubChem CID 17128996) has the molecular formula C22H25BrClN3O3 and a molecular weight of 494.82 g/mol. Its IUPAC name is 3-bromo-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
PubChem CID17128996
Molecular FormulaC22H25BrClN3O3
Molecular Weight494.82 g/mol
Exact Mass493.08
IUPAC Name3-bromo-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)cc1Br
InChIInChI=1S/C22H25BrClN3O3/c1-14(2)22(29)27-11-9-26(10-12-27)20-17(24)5-4-6-18(20)25-21(28)15-7-8-19(30-3)16(23)13-15/h4-8,13-14H,9-12H2,1-3H3,(H,25,28)
InChIKeyIFJPTGHVVRUFTO-UHFFFAOYSA-N
XLogP4.67
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.82
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17091638
4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17129134
N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17129140
3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide
CID 17066254
3-bromo-4-ethoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 2212911
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide
CID 5021302
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-bromobenzamide
CID 17176995
5-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 43913812
5-chloro-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
CID 17129047
N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]propanamide
CID 17027292
3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 3546622
N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 43914831

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide (CID 17128996) is 3-bromo-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)cc1Br.
What is the InChIKey of 3-bromo-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide?
The InChIKey is IFJPTGHVVRUFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrClN3O3/c1-14(2)22(29)27-11-9-26(10-12-27)20-17(24)5-4-6-18(20)25-21(28)15-7-8-19(30-3)16(23)13-15/h4-8,13-14H,9-12H2,1-3H3,(H,25,28).
What are the key properties of 3-bromo-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide?
3-bromo-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide has a molecular weight of 494.82 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 17128996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).