N-[(4-chlorophenyl)methyl]-2,3-dihydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide

C22H26ClN3O5 — CID 58922982

IUPACN-[(4-chlorophenyl)methyl]-2,3-dihydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide
SMILESCOc1ccc(N2CCN(C(=O)C(O)C(O)C(=O)NCc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H26ClN3O5/c1-31-18-8-6-17(7-9-18)25-10-12-26(13-11-25)22(30)20(28)19(27)21(29)24-14-15-2-4-16(23)5-3-15/h2-9,19-20,27-28H,10-14H2,1H3,(H,24,29)
InChIKeyFIZIYYBIOMVCOM-UHFFFAOYSA-N
MW447.92 g/mol
LogP1.04
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-2,3-dihydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide

N-[(4-chlorophenyl)methyl]-2,3-dihydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide (PubChem CID 58922982) has the molecular formula C22H26ClN3O5 and a molecular weight of 447.92 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2,3-dihydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2,3-dihydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide
PubChem CID58922982
Molecular FormulaC22H26ClN3O5
Molecular Weight447.92 g/mol
Exact Mass447.16
IUPAC NameN-[(4-chlorophenyl)methyl]-2,3-dihydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide
SMILESCOc1ccc(N2CCN(C(=O)C(O)C(O)C(=O)NCc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H26ClN3O5/c1-31-18-8-6-17(7-9-18)25-10-12-26(13-11-25)22(30)20(28)19(27)21(29)24-14-15-2-4-16(23)5-3-15/h2-9,19-20,27-28H,10-14H2,1H3,(H,24,29)
InChIKeyFIZIYYBIOMVCOM-UHFFFAOYSA-N
XLogP1.04
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111083944
N-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 108989697
N-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113107969
N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 53370060
(2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 987992
methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate
CID 113107978
(2R)-N-[(4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 40680683
(2S)-2-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2711643
4-(4-methoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
CID 18285766
tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 5133072
4-[2-(4-chlorophenyl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 113108177
4-[4-(diethylamino)phenyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 113108225

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2,3-dihydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2,3-dihydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide (CID 58922982) is N-[(4-chlorophenyl)methyl]-2,3-dihydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2,3-dihydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2,3-dihydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide is COc1ccc(N2CCN(C(=O)C(O)C(O)C(=O)NCc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2,3-dihydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide?
The InChIKey is FIZIYYBIOMVCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5/c1-31-18-8-6-17(7-9-18)25-10-12-26(13-11-25)22(30)20(28)19(27)21(29)24-14-15-2-4-16(23)5-3-15/h2-9,19-20,27-28H,10-14H2,1H3,(H,24,29).
What are the key properties of N-[(4-chlorophenyl)methyl]-2,3-dihydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide?
N-[(4-chlorophenyl)methyl]-2,3-dihydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide has a molecular weight of 447.92 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2,3-dihydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 58922982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).