(2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide

C23H33N3O4+2 — CID 9494130

IUPAC(2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)[NH+]2CC[NH+](CCOc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C23H31N3O4/c1-18(23(27)24-19-4-6-20(28-2)7-5-19)26-14-12-25(13-15-26)16-17-30-22-10-8-21(29-3)9-11-22/h4-11,18H,12-17H2,1-3H3,(H,24,27)/p+2/t18-/m1/s1
InChIKeyDVLYSUKRKZOVRL-GOSISDBHSA-P
MW415.53 g/mol
LogP-0.11
Rot. Bonds9

About (2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide

(2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide (PubChem CID 9494130) has the molecular formula C23H33N3O4+2 and a molecular weight of 415.53 g/mol. Its IUPAC name is (2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide
PubChem CID9494130
Molecular FormulaC23H33N3O4+2
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name(2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)[NH+]2CC[NH+](CCOc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C23H31N3O4/c1-18(23(27)24-19-4-6-20(28-2)7-5-19)26-14-12-25(13-15-26)16-17-30-22-10-8-21(29-3)9-11-22/h4-11,18H,12-17H2,1-3H3,(H,24,27)/p+2/t18-/m1/s1
InChIKeyDVLYSUKRKZOVRL-GOSISDBHSA-P
XLogP-0.11
TPSA65.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-ethyl-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8693209
(2R)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)propanamide
CID 9357404
(2R)-N-(2,4-difluorophenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9494150
(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
(2R)-N-(4-methoxyphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9443950
(2R)-N-(4-ethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide
CID 9249538
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9260155
(2R)-N-(4-ethoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 9250047
ethyl 4-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431116
(2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9259548
(2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 9130658

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of (2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide (CID 9494130) is (2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for (2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)[C@@H](C)[NH+]2CC[NH+](CCOc3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of (2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide?
The InChIKey is DVLYSUKRKZOVRL-GOSISDBHSA-P. The full InChI is InChI=1S/C23H31N3O4/c1-18(23(27)24-19-4-6-20(28-2)7-5-19)26-14-12-25(13-15-26)16-17-30-22-10-8-21(29-3)9-11-22/h4-11,18H,12-17H2,1-3H3,(H,24,27)/p+2/t18-/m1/s1.
What are the key properties of (2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide?
(2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 415.53 g/mol, XLogP of -0.11, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 9494130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).