(2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide

C24H31N5O2+2 — CID 9170643

IUPAC(2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CC[NH+]([C@H](C)C(=O)Nc2cccc(C#N)c2)CC1
InChIInChI=1S/C24H29N5O2/c1-3-20-8-4-5-10-22(20)27-23(30)17-28-11-13-29(14-12-28)18(2)24(31)26-21-9-6-7-19(15-21)16-25/h4-10,15,18H,3,11-14,17H2,1-2H3,(H,26,31)(H,27,30)/p+2/t18-/m1/s1
InChIKeyBACLVKSIADRLPJ-GOSISDBHSA-P
MW421.55 g/mol
LogP-0.13
Rot. Bonds7

About (2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide

(2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 9170643) has the molecular formula C24H31N5O2+2 and a molecular weight of 421.55 g/mol. Its IUPAC name is (2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID9170643
Molecular FormulaC24H31N5O2+2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name(2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CC[NH+]([C@H](C)C(=O)Nc2cccc(C#N)c2)CC1
InChIInChI=1S/C24H29N5O2/c1-3-20-8-4-5-10-22(20)27-23(30)17-28-11-13-29(14-12-28)18(2)24(31)26-21-9-6-7-19(15-21)16-25/h4-10,15,18H,3,11-14,17H2,1-2H3,(H,26,31)(H,27,30)/p+2/t18-/m1/s1
InChIKeyBACLVKSIADRLPJ-GOSISDBHSA-P
XLogP-0.13
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11943835
N-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8795485
(2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 8774135
2-[4-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 11943831
(2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774021
(2S)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2526338
N-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide
CID 8773219
2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9436621
N-(1,3-benzodioxol-5-yl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436533
N-(3-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 8688681
(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 8774423
3-N-(3-cyanophenyl)-5-N-(2-ethylphenyl)pyridine-3,5-dicarboxamide
CID 109108491

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide (CID 9170643) is (2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide is CCc1ccccc1NC(=O)C[NH+]1CC[NH+]([C@H](C)C(=O)Nc2cccc(C#N)c2)CC1.
What is the InChIKey of (2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is BACLVKSIADRLPJ-GOSISDBHSA-P. The full InChI is InChI=1S/C24H29N5O2/c1-3-20-8-4-5-10-22(20)27-23(30)17-28-11-13-29(14-12-28)18(2)24(31)26-21-9-6-7-19(15-21)16-25/h4-10,15,18H,3,11-14,17H2,1-2H3,(H,26,31)(H,27,30)/p+2/t18-/m1/s1.
What are the key properties of (2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide?
(2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 421.55 g/mol, XLogP of -0.13, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 9170643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).