4-decoxy-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]benzamide

C30H43N3O3 — CID 170861981

IUPAC4-decoxy-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]benzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)Nc2cccc(C(=O)CN3CCN(C)CC3)c2)cc1
InChIInChI=1S/C30H43N3O3/c1-3-4-5-6-7-8-9-10-22-36-28-16-14-25(15-17-28)30(35)31-27-13-11-12-26(23-27)29(34)24-33-20-18-32(2)19-21-33/h11-17,23H,3-10,18-22,24H2,1-2H3,(H,31,35)
InChIKeyNTEQVYJKOCGTHY-UHFFFAOYSA-N
MW493.69 g/mol
LogP5.89
Rot. Bonds15

About 4-decoxy-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]benzamide

4-decoxy-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]benzamide (PubChem CID 170861981) has the molecular formula C30H43N3O3 and a molecular weight of 493.69 g/mol. Its IUPAC name is 4-decoxy-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]benzamide.

Molecular Properties

Compound Name4-decoxy-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]benzamide
PubChem CID170861981
Molecular FormulaC30H43N3O3
Molecular Weight493.69 g/mol
Exact Mass493.33
IUPAC Name4-decoxy-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]benzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)Nc2cccc(C(=O)CN3CCN(C)CC3)c2)cc1
InChIInChI=1S/C30H43N3O3/c1-3-4-5-6-7-8-9-10-22-36-28-16-14-25(15-17-28)30(35)31-27-13-11-12-26(23-27)29(34)24-33-20-18-32(2)19-21-33/h11-17,23H,3-10,18-22,24H2,1-2H3,(H,31,35)
InChIKeyNTEQVYJKOCGTHY-UHFFFAOYSA-N
XLogP5.89
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-hexoxybenzoyl)amino]benzoic acid
CID 45425945
2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone
CID 170861782
4-hexoxy-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 26168496
4-butoxy-N-(3-hexoxyphenyl)benzamide
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3-[(4-heptoxybenzoyl)amino]-N-propylbenzamide
CID 17222708
N-butyl-3-[(4-heptoxybenzoyl)amino]benzamide
CID 17196990
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971
4-hexoxy-N-(3-methoxyphenyl)benzamide
CID 4933605
4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123562
N-[3-(azepane-1-carbonyl)phenyl]-4-butoxybenzamide
CID 26159451
3-[(4-hexoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167860
N-(3-chlorophenyl)-4-pentoxybenzamide
CID 4934948

Frequently Asked Questions

What is the IUPAC name of 4-decoxy-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]benzamide?
The IUPAC name of 4-decoxy-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]benzamide (CID 170861981) is 4-decoxy-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]benzamide.
What is the SMILES notation for 4-decoxy-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]benzamide?
The canonical SMILES for 4-decoxy-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]benzamide is CCCCCCCCCCOc1ccc(C(=O)Nc2cccc(C(=O)CN3CCN(C)CC3)c2)cc1.
What is the InChIKey of 4-decoxy-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]benzamide?
The InChIKey is NTEQVYJKOCGTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O3/c1-3-4-5-6-7-8-9-10-22-36-28-16-14-25(15-17-28)30(35)31-27-13-11-12-26(23-27)29(34)24-33-20-18-32(2)19-21-33/h11-17,23H,3-10,18-22,24H2,1-2H3,(H,31,35).
What are the key properties of 4-decoxy-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]benzamide?
4-decoxy-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]benzamide has a molecular weight of 493.69 g/mol, XLogP of 5.89, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxy-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]benzamide is sourced from PubChem (CID 170861981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).