(2R)-2-chloro-N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide

C24H30ClN3O2 — CID 1055885

IUPAC(2R)-2-chloro-N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide
SMILESCCC(CC)C(=O)N1CCN(c2ccc(NC(=O)[C@H](Cl)c3ccccc3)cc2)CC1
InChIInChI=1S/C24H30ClN3O2/c1-3-18(4-2)24(30)28-16-14-27(15-17-28)21-12-10-20(11-13-21)26-23(29)22(25)19-8-6-5-7-9-19/h5-13,18,22H,3-4,14-17H2,1-2H3,(H,26,29)/t22-/m1/s1
InChIKeyXISMKKUFKYVSRD-JOCHJYFZSA-N
MW427.98 g/mol
LogP4.69
Rot. Bonds7

About (2R)-2-chloro-N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide

(2R)-2-chloro-N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide (PubChem CID 1055885) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is (2R)-2-chloro-N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-chloro-N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide
PubChem CID1055885
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC Name(2R)-2-chloro-N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide
SMILESCCC(CC)C(=O)N1CCN(c2ccc(NC(=O)[C@H](Cl)c3ccccc3)cc2)CC1
InChIInChI=1S/C24H30ClN3O2/c1-3-18(4-2)24(30)28-16-14-27(15-17-28)21-12-10-20(11-13-21)26-23(29)22(25)19-8-6-5-7-9-19/h5-13,18,22H,3-4,14-17H2,1-2H3,(H,26,29)/t22-/m1/s1
InChIKeyXISMKKUFKYVSRD-JOCHJYFZSA-N
XLogP4.69
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 1055877
2-chloro-N-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-2-phenylacetamide
CID 42768636
N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]nonanamide
CID 4553129
(2S)-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]-2-phenylbutanamide
CID 7356460
N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-phenylbutanamide
CID 3393512
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-phenylpropanamide
CID 110406324
2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]propanamide
CID 772363
(2R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpentanamide
CID 39911400
N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 1055949
N-[4-[(2S)-butan-2-yl]phenyl]-4-phenylpiperazine-1-carboxamide
CID 40635402
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 879682
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550

Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide?
The IUPAC name of (2R)-2-chloro-N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide (CID 1055885) is (2R)-2-chloro-N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide.
What is the SMILES notation for (2R)-2-chloro-N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide?
The canonical SMILES for (2R)-2-chloro-N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide is CCC(CC)C(=O)N1CCN(c2ccc(NC(=O)[C@H](Cl)c3ccccc3)cc2)CC1.
What is the InChIKey of (2R)-2-chloro-N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide?
The InChIKey is XISMKKUFKYVSRD-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-3-18(4-2)24(30)28-16-14-27(15-17-28)21-12-10-20(11-13-21)26-23(29)22(25)19-8-6-5-7-9-19/h5-13,18,22H,3-4,14-17H2,1-2H3,(H,26,29)/t22-/m1/s1.
What are the key properties of (2R)-2-chloro-N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide?
(2R)-2-chloro-N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide has a molecular weight of 427.98 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-chloro-N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide is sourced from PubChem (CID 1055885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).