N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanamide

C31H34N4O5 — CID 10816319

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanamide
SMILESCOc1ccc(CNC(=O)C(CCN2C(=O)c3ccccc3C2=O)N2CCN(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C31H34N4O5/c1-39-27-13-12-22(20-28(27)40-2)21-32-29(36)26(34-18-16-33(17-19-34)23-8-4-3-5-9-23)14-15-35-30(37)24-10-6-7-11-25(24)31(35)38/h3-13,20,26H,14-19,21H2,1-2H3,(H,32,36)
InChIKeyQOEZNRRUUBOOSV-UHFFFAOYSA-N
MW542.64 g/mol
LogP3.20
Rot. Bonds10

About N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanamide

N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanamide (PubChem CID 10816319) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanamide
PubChem CID10816319
Molecular FormulaC31H34N4O5
Molecular Weight542.64 g/mol
Exact Mass542.25
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanamide
SMILESCOc1ccc(CNC(=O)C(CCN2C(=O)c3ccccc3C2=O)N2CCN(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C31H34N4O5/c1-39-27-13-12-22(20-28(27)40-2)21-32-29(36)26(34-18-16-33(17-19-34)23-8-4-3-5-9-23)14-15-35-30(37)24-10-6-7-11-25(24)31(35)38/h3-13,20,26H,14-19,21H2,1-2H3,(H,32,36)
InChIKeyQOEZNRRUUBOOSV-UHFFFAOYSA-N
XLogP3.20
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanoate
CID 10622087
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide
CID 46643233
3-(1,3-dioxoisoindol-2-yl)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]propanamide
CID 55725283
4-amino-N-[(4-fluorophenyl)methyl]-2-(4-phenylpiperazin-1-yl)butanamide
CID 10571202
(2R)-N-[(4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 40680683
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-ethoxyphenyl)piperazin-1-yl]propanamide
CID 9430394
1-[(4-tert-butylphenyl)methyl]-3-[[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-methoxyphenyl]methyl]thiourea
CID 10673807
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 9017557
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 42885190
N-[(3,4-dimethoxyphenyl)methyl]-4-(3-methoxyphenyl)piperazine-1-carboxamide
CID 38210733
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
2-(2-methoxyphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propanamide
CID 132657777

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanamide (CID 10816319) is N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanamide is COc1ccc(CNC(=O)C(CCN2C(=O)c3ccccc3C2=O)N2CCN(c3ccccc3)CC2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanamide?
The InChIKey is QOEZNRRUUBOOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-39-27-13-12-22(20-28(27)40-2)21-32-29(36)26(34-18-16-33(17-19-34)23-8-4-3-5-9-23)14-15-35-30(37)24-10-6-7-11-25(24)31(35)38/h3-13,20,26H,14-19,21H2,1-2H3,(H,32,36).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanamide?
N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanamide has a molecular weight of 542.64 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanamide is sourced from PubChem (CID 10816319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).