N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-methylbenzamide

C28H31N3O4 — CID 29095512

IUPACN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-methylbenzamide
SMILESCOc1ccc(N2CCN([C@@H](CNC(=O)c3ccc(C)cc3)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C28H31N3O4/c1-20-3-5-21(6-4-20)28(32)29-18-25(22-7-12-26-27(17-22)35-19-34-26)31-15-13-30(14-16-31)23-8-10-24(33-2)11-9-23/h3-12,17,25H,13-16,18-19H2,1-2H3,(H,29,32)/t25-/m0/s1
InChIKeyVNJDOFJAKZOUJL-VWLOTQADSA-N
MW473.57 g/mol
LogP4.03
Rot. Bonds7

About N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-methylbenzamide

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-methylbenzamide (PubChem CID 29095512) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-methylbenzamide
PubChem CID29095512
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-methylbenzamide
SMILESCOc1ccc(N2CCN([C@@H](CNC(=O)c3ccc(C)cc3)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C28H31N3O4/c1-20-3-5-21(6-4-20)28(32)29-18-25(22-7-12-26-27(17-22)35-19-34-26)31-15-13-30(14-16-31)23-8-10-24(33-2)11-9-23/h3-12,17,25H,13-16,18-19H2,1-2H3,(H,29,32)/t25-/m0/s1
InChIKeyVNJDOFJAKZOUJL-VWLOTQADSA-N
XLogP4.03
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
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

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-methylbenzamide
CID 27504949
N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 30530200
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 27564173
benzyl N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]carbamate
CID 16802895
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
CID 27443368
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide
CID 27564165
4-methoxy-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 17011129
4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 31460518
methyl N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]carbamate
CID 7177996
N'-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methoxyethyl)oxamide
CID 18574689
phenyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 18574673
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 29095184

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-methylbenzamide (CID 29095512) is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-methylbenzamide is COc1ccc(N2CCN([C@@H](CNC(=O)c3ccc(C)cc3)c3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-methylbenzamide?
The InChIKey is VNJDOFJAKZOUJL-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-20-3-5-21(6-4-20)28(32)29-18-25(22-7-12-26-27(17-22)35-19-34-26)31-15-13-30(14-16-31)23-8-10-24(33-2)11-9-23/h3-12,17,25H,13-16,18-19H2,1-2H3,(H,29,32)/t25-/m0/s1.
What are the key properties of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-methylbenzamide?
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-methylbenzamide has a molecular weight of 473.57 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 29095512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).