(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide

C23H34N4O3+2 — CID 9444388

IUPAC(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)C1(C#N)CCCCC1)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H32N4O3/c1-18(22(28)25(2)23(16-24)8-4-3-5-9-23)27-12-10-26(11-13-27)15-19-6-7-20-21(14-19)30-17-29-20/h6-7,14,18H,3-5,8-13,15,17H2,1-2H3/p+2/t18-/m1/s1
InChIKeyHMXQCTKWIWOJQF-GOSISDBHSA-P
MW414.55 g/mol
LogP-0.23
Rot. Bonds5

About (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide

(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide (PubChem CID 9444388) has the molecular formula C23H34N4O3+2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide
PubChem CID9444388
Molecular FormulaC23H34N4O3+2
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)C1(C#N)CCCCC1)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H32N4O3/c1-18(22(28)25(2)23(16-24)8-4-3-5-9-23)27-12-10-26(11-13-27)15-19-6-7-20-21(14-19)30-17-29-20/h6-7,14,18H,3-5,8-13,15,17H2,1-2H3/p+2/t18-/m1/s1
InChIKeyHMXQCTKWIWOJQF-GOSISDBHSA-P
XLogP-0.23
TPSA71.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-cyclopropylpropanamide
CID 8546666
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclopentyl)acetamide
CID 8531386
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(methylcarbamoyl)propanamide
CID 8531273
(2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 9250117
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide
CID 9444546
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propan-1-one
CID 8559811
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012958
4-[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 9406689
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 8008818
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 8008816
(2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9446014
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4745966

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide?
The IUPAC name of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide (CID 9444388) is (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide?
The canonical SMILES for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide is C[C@H](C(=O)N(C)C1(C#N)CCCCC1)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide?
The InChIKey is HMXQCTKWIWOJQF-GOSISDBHSA-P. The full InChI is InChI=1S/C23H32N4O3/c1-18(22(28)25(2)23(16-24)8-4-3-5-9-23)27-12-10-26(11-13-27)15-19-6-7-20-21(14-19)30-17-29-20/h6-7,14,18H,3-5,8-13,15,17H2,1-2H3/p+2/t18-/m1/s1.
What are the key properties of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide?
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide has a molecular weight of 414.55 g/mol, XLogP of -0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide is sourced from PubChem (CID 9444388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).