N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide

C23H31N3O3+2 — CID 7285948

IUPACN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CC[NH+](C)CC2)cc1C
InChIInChI=1S/C23H29N3O3/c1-16-4-5-19(12-17(16)2)23(27)24-14-20(26-10-8-25(3)9-11-26)18-6-7-21-22(13-18)29-15-28-21/h4-7,12-13,20H,8-11,14-15H2,1-3H3,(H,24,27)/p+2/t20-/m0/s1
InChIKeyXUAINVFDTHQNOS-FQEVSTJZSA-P
MW397.52 g/mol
LogP-0.08
Rot. Bonds5

About N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide (PubChem CID 7285948) has the molecular formula C23H31N3O3+2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide
PubChem CID7285948
Molecular FormulaC23H31N3O3+2
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CC[NH+](C)CC2)cc1C
InChIInChI=1S/C23H29N3O3/c1-16-4-5-19(12-17(16)2)23(27)24-14-20(26-10-8-25(3)9-11-26)18-6-7-21-22(13-18)29-15-28-21/h4-7,12-13,20H,8-11,14-15H2,1-3H3,(H,24,27)/p+2/t20-/m0/s1
InChIKeyXUAINVFDTHQNOS-FQEVSTJZSA-P
XLogP-0.08
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide
CID 7285932
3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 7384734
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide
CID 7285887
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-nitrobenzamide
CID 7285909
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide
CID 7285917
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide
CID 7285695
2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220302
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 8670100
N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide
CID 103771408
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
CID 7285628
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide
CID 27509971

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide (CID 7285948) is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)[NH+]2CC[NH+](C)CC2)cc1C.
What is the InChIKey of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide?
The InChIKey is XUAINVFDTHQNOS-FQEVSTJZSA-P. The full InChI is InChI=1S/C23H29N3O3/c1-16-4-5-19(12-17(16)2)23(27)24-14-20(26-10-8-25(3)9-11-26)18-6-7-21-22(13-18)29-15-28-21/h4-7,12-13,20H,8-11,14-15H2,1-3H3,(H,24,27)/p+2/t20-/m0/s1.
What are the key properties of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide?
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide has a molecular weight of 397.52 g/mol, XLogP of -0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 7285948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).