N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide

C24H30ClN3O2 — CID 17358695

IUPACN-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)cc1
InChIInChI=1S/C24H30ClN3O2/c1-4-18-5-7-19(8-6-18)24(30)26-20-9-10-22(21(25)16-20)27-11-13-28(14-12-27)23(29)15-17(2)3/h5-10,16-17H,4,11-15H2,1-3H3,(H,26,30)
InChIKeyCUURSAILNUAJFH-UHFFFAOYSA-N
MW427.98 g/mol
LogP4.85
Rot. Bonds6

About N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide

N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide (PubChem CID 17358695) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
PubChem CID17358695
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC NameN-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)cc1
InChIInChI=1S/C24H30ClN3O2/c1-4-18-5-7-19(8-6-18)24(30)26-20-9-10-22(21(25)16-20)27-11-13-28(14-12-27)23(29)15-17(2)3/h5-10,16-17H,4,11-15H2,1-3H3,(H,26,30)
InChIKeyCUURSAILNUAJFH-UHFFFAOYSA-N
XLogP4.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 54.85
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

N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-4-ethylbenzamide
CID 4569965
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17050152
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 17358648
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide
CID 17050224
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17358475
3-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17358296
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide
CID 17358573
2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 17358214
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 3887494
3-butoxy-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050390
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 3262820
5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
CID 17358577

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide?
The IUPAC name of N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide (CID 17358695) is N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide.
What is the SMILES notation for N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide?
The canonical SMILES for N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide is CCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)cc1.
What is the InChIKey of N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide?
The InChIKey is CUURSAILNUAJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-4-18-5-7-19(8-6-18)24(30)26-20-9-10-22(21(25)16-20)27-11-13-28(14-12-27)23(29)15-17(2)3/h5-10,16-17H,4,11-15H2,1-3H3,(H,26,30).
What are the key properties of N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide?
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide has a molecular weight of 427.98 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide is sourced from PubChem (CID 17358695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).