(2R)-N-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide

C20H34N4O2+2 — CID 8774033

IUPAC(2R)-N-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCCc1ccc(NC(=O)[C@@H](C)[NH+]2CC[NH+](CC(=O)NC(C)C)CC2)cc1
InChIInChI=1S/C20H32N4O2/c1-5-17-6-8-18(9-7-17)22-20(26)16(4)24-12-10-23(11-13-24)14-19(25)21-15(2)3/h6-9,15-16H,5,10-14H2,1-4H3,(H,21,25)(H,22,26)/p+2/t16-/m1/s1
InChIKeySZXLHFDBTUZLJW-MRXNPFEDSA-P
MW362.52 g/mol
LogP-1.12
Rot. Bonds7

About (2R)-N-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide

(2R)-N-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 8774033) has the molecular formula C20H34N4O2+2 and a molecular weight of 362.52 g/mol. Its IUPAC name is (2R)-N-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID8774033
Molecular FormulaC20H34N4O2+2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name(2R)-N-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCCc1ccc(NC(=O)[C@@H](C)[NH+]2CC[NH+](CC(=O)NC(C)C)CC2)cc1
InChIInChI=1S/C20H32N4O2/c1-5-17-6-8-18(9-7-17)22-20(26)16(4)24-12-10-23(11-13-24)14-19(25)21-15(2)3/h6-9,15-16H,5,10-14H2,1-4H3,(H,21,25)(H,22,26)/p+2/t16-/m1/s1
InChIKeySZXLHFDBTUZLJW-MRXNPFEDSA-P
XLogP-1.12
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 8774085
(2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 8774135
(2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774021
(2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774553
(2R)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)propanamide
CID 9357404
(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 8774423
(2S)-N-(4-bromophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]propanamide
CID 8774303
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9389804
(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)propanamide
CID 2407586
2-(4-ethylanilino)-N-propan-2-ylacetamide
CID 28583181
(2R)-N-(4-ethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9274915
(2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide
CID 9460347

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2R)-N-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide (CID 8774033) is (2R)-N-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide is CCc1ccc(NC(=O)[C@@H](C)[NH+]2CC[NH+](CC(=O)NC(C)C)CC2)cc1.
What is the InChIKey of (2R)-N-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is SZXLHFDBTUZLJW-MRXNPFEDSA-P. The full InChI is InChI=1S/C20H32N4O2/c1-5-17-6-8-18(9-7-17)22-20(26)16(4)24-12-10-23(11-13-24)14-19(25)21-15(2)3/h6-9,15-16H,5,10-14H2,1-4H3,(H,21,25)(H,22,26)/p+2/t16-/m1/s1.
What are the key properties of (2R)-N-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide?
(2R)-N-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 362.52 g/mol, XLogP of -1.12, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 8774033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).