N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2-hydroxy-5-propan-2-ylbenzamide

C22H28ClN3O2 — CID 110167007

IUPACN-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2-hydroxy-5-propan-2-ylbenzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3cc(C(C)C)ccc3O)cc2Cl)CC1
InChIInChI=1S/C22H28ClN3O2/c1-4-25-9-11-26(12-10-25)20-7-6-17(14-19(20)23)24-22(28)18-13-16(15(2)3)5-8-21(18)27/h5-8,13-15,27H,4,9-12H2,1-3H3,(H,24,28)
InChIKeyXVZSHCPVSHNXSM-UHFFFAOYSA-N
MW401.94 g/mol
LogP4.56
Rot. Bonds5

About N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2-hydroxy-5-propan-2-ylbenzamide

N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2-hydroxy-5-propan-2-ylbenzamide (PubChem CID 110167007) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2-hydroxy-5-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2-hydroxy-5-propan-2-ylbenzamide
PubChem CID110167007
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC NameN-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2-hydroxy-5-propan-2-ylbenzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3cc(C(C)C)ccc3O)cc2Cl)CC1
InChIInChI=1S/C22H28ClN3O2/c1-4-25-9-11-26(12-10-25)20-7-6-17(14-19(20)23)24-22(28)18-13-16(15(2)3)5-8-21(18)27/h5-8,13-15,27H,4,9-12H2,1-3H3,(H,24,28)
InChIKeyXVZSHCPVSHNXSM-UHFFFAOYSA-N
XLogP4.56
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 46830361
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide
CID 1395560
N-[3-amino-4-(4-ethylpiperazin-1-yl)phenyl]-2-chlorobenzamide
CID 91676128
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 969199
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-hydroxy-5-methylbenzamide
CID 17403854
methyl 2-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamoylamino]-3-methylpentanoate
CID 4906658
5-acetamido-N-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-hydroxybenzamide
CID 86897094
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 4303430
4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3991845
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3879741
N-(3,4-dichlorophenyl)-5-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230698
N-(3-chloro-4-methylphenyl)-2-(4-ethylpiperazin-1-yl)-4-methylpyrimidine-5-carboxamide
CID 20959576

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2-hydroxy-5-propan-2-ylbenzamide?
The IUPAC name of N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2-hydroxy-5-propan-2-ylbenzamide (CID 110167007) is N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2-hydroxy-5-propan-2-ylbenzamide.
What is the SMILES notation for N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2-hydroxy-5-propan-2-ylbenzamide?
The canonical SMILES for N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2-hydroxy-5-propan-2-ylbenzamide is CCN1CCN(c2ccc(NC(=O)c3cc(C(C)C)ccc3O)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2-hydroxy-5-propan-2-ylbenzamide?
The InChIKey is XVZSHCPVSHNXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-4-25-9-11-26(12-10-25)20-7-6-17(14-19(20)23)24-22(28)18-13-16(15(2)3)5-8-21(18)27/h5-8,13-15,27H,4,9-12H2,1-3H3,(H,24,28).
What are the key properties of N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2-hydroxy-5-propan-2-ylbenzamide?
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2-hydroxy-5-propan-2-ylbenzamide has a molecular weight of 401.94 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2-hydroxy-5-propan-2-ylbenzamide is sourced from PubChem (CID 110167007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).