N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;oxalic acid

C22H26ClN3O5 — CID 171154325

IUPACN-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;oxalic acid
SMILESCc1c(Cl)cccc1NC(=O)CCN1CCN(c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H24ClN3O.C2H2O4/c1-16-18(21)8-5-9-19(16)22-20(25)10-11-23-12-14-24(15-13-23)17-6-3-2-4-7-17;3-1(4)2(5)6/h2-9H,10-15H2,1H3,(H,22,25);(H,3,4)(H,5,6)
InChIKeyZSNGOYGKXBZSNV-UHFFFAOYSA-N
MW447.92 g/mol
LogP2.95
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;oxalic acid

N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;oxalic acid (PubChem CID 171154325) has the molecular formula C22H26ClN3O5 and a molecular weight of 447.92 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;oxalic acid.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;oxalic acid
PubChem CID171154325
Molecular FormulaC22H26ClN3O5
Molecular Weight447.92 g/mol
Exact Mass447.16
IUPAC NameN-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;oxalic acid
SMILESCc1c(Cl)cccc1NC(=O)CCN1CCN(c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H24ClN3O.C2H2O4/c1-16-18(21)8-5-9-19(16)22-20(25)10-11-23-12-14-24(15-13-23)17-6-3-2-4-7-17;3-1(4)2(5)6/h2-9H,10-15H2,1H3,(H,22,25);(H,3,4)(H,5,6)
InChIKeyZSNGOYGKXBZSNV-UHFFFAOYSA-N
XLogP2.95
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)propanamide;oxalic acid
CID 171154314
N-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949428
N-(4-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 109027177
N-(2,4-dichlorophenyl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 109027205
N-(2-chlorophenyl)-3-pyrrolidin-1-ylpropanamide;oxalic acid
CID 171154554
3-(4-phenylpiperazin-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 109027170
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;hydrochloride
CID 19661863
N-(2-tert-butylphenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propanamide
CID 109029785
N-(3-chlorophenyl)-3-(4-phenylpiperazin-1-yl)propanamide;hydrochloride
CID 19661841
N-(2,3-dichlorophenyl)-3-(4-methylpiperazin-1-yl)propanamide
CID 110864352
3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)propanamide
CID 1342605

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;oxalic acid?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;oxalic acid (CID 171154325) is N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;oxalic acid.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;oxalic acid?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;oxalic acid is Cc1c(Cl)cccc1NC(=O)CCN1CCN(c2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;oxalic acid?
The InChIKey is ZSNGOYGKXBZSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O.C2H2O4/c1-16-18(21)8-5-9-19(16)22-20(25)10-11-23-12-14-24(15-13-23)17-6-3-2-4-7-17;3-1(4)2(5)6/h2-9H,10-15H2,1H3,(H,22,25);(H,3,4)(H,5,6).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;oxalic acid?
N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;oxalic acid has a molecular weight of 447.92 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;oxalic acid is sourced from PubChem (CID 171154325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).