4-butoxy-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide

C29H32ClN3O3 — CID 17066222

IUPAC4-butoxy-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C29H32ClN3O3/c1-3-4-20-36-24-14-12-22(13-15-24)28(34)31-26-7-5-6-25(30)27(26)32-16-18-33(19-17-32)29(35)23-10-8-21(2)9-11-23/h5-15H,3-4,16-20H2,1-2H3,(H,31,34)
InChIKeyJKMGODATFGOIOZ-UHFFFAOYSA-N
MW506.05 g/mol
LogP6.04
Rot. Bonds8

About 4-butoxy-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide

4-butoxy-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 17066222) has the molecular formula C29H32ClN3O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is 4-butoxy-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
PubChem CID17066222
Molecular FormulaC29H32ClN3O3
Molecular Weight506.05 g/mol
Exact Mass505.21
IUPAC Name4-butoxy-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C29H32ClN3O3/c1-3-4-20-36-24-14-12-22(13-15-24)28(34)31-26-7-5-6-25(30)27(26)32-16-18-33(19-17-32)29(35)23-10-8-21(2)9-11-23/h5-15H,3-4,16-20H2,1-2H3,(H,31,34)
InChIKeyJKMGODATFGOIOZ-UHFFFAOYSA-N
XLogP6.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-(3-chloro-2-pyrrolidin-1-ylphenyl)benzamide
CID 4000816
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-propoxybenzamide
CID 17177021
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
CID 17066177
3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide
CID 17066254
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-4-butoxybenzamide
CID 17388059
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17066211
N-(3-chloro-2-piperidin-1-ylphenyl)-4-methylbenzamide
CID 952476
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17066196
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide
CID 2949164
4-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 21169593
5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17066185
2-(4-bromophenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide
CID 43914743

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 4-butoxy-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide (CID 17066222) is 4-butoxy-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 4-butoxy-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide is CCCCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 4-butoxy-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is JKMGODATFGOIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O3/c1-3-4-20-36-24-14-12-22(13-15-24)28(34)31-26-7-5-6-25(30)27(26)32-16-18-33(19-17-32)29(35)23-10-8-21(2)9-11-23/h5-15H,3-4,16-20H2,1-2H3,(H,31,34).
What are the key properties of 4-butoxy-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide?
4-butoxy-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 506.05 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 17066222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).