N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide

C28H33N3O3 — CID 42313246

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1OCC
InChIInChI=1S/C28H33N3O3/c1-3-33-26-15-10-23(20-27(26)34-4-2)28(32)29-24-11-13-25(14-12-24)31-18-16-30(17-19-31)21-22-8-6-5-7-9-22/h5-15,20H,3-4,16-19,21H2,1-2H3,(H,29,32)
InChIKeyJGSGUBVCLKGLMV-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.06
Rot. Bonds9

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide (PubChem CID 42313246) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide
PubChem CID42313246
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1OCC
InChIInChI=1S/C28H33N3O3/c1-3-33-26-15-10-23(20-27(26)34-4-2)28(32)29-24-11-13-25(14-12-24)31-18-16-30(17-19-31)21-22-8-6-5-7-9-22/h5-15,20H,3-4,16-19,21H2,1-2H3,(H,29,32)
InChIKeyJGSGUBVCLKGLMV-UHFFFAOYSA-N
XLogP5.06
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 42315476
3-ethoxy-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-(2-phenoxyethoxy)benzamide
CID 42297313
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 3810040
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950
N-(3,4-dimethoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1363715
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-chloro-3-methylsulfonylbenzamide
CID 30499426
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 42313354
N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide
CID 4500692
4-ethoxy-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 2959388
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 42315505
3-ethoxy-N-(4-methylphenyl)-4-phenylmethoxybenzamide
CID 126086097
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4-dimethoxybenzamide
CID 17336206

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide (CID 42313246) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1OCC.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide?
The InChIKey is JGSGUBVCLKGLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-3-33-26-15-10-23(20-27(26)34-4-2)28(32)29-24-11-13-25(14-12-24)31-18-16-30(17-19-31)21-22-8-6-5-7-9-22/h5-15,20H,3-4,16-19,21H2,1-2H3,(H,29,32).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide has a molecular weight of 459.59 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide is sourced from PubChem (CID 42313246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).