N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide

C20H34N4O4+2 — CID 9259105

IUPACN-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC[C@@H](C)NC(=O)NC(=O)C[NH+]1CC[NH+](CCOc2ccc(OC)cc2)CC1
InChIInChI=1S/C20H32N4O4/c1-4-16(2)21-20(26)22-19(25)15-24-11-9-23(10-12-24)13-14-28-18-7-5-17(27-3)6-8-18/h5-8,16H,4,9-15H2,1-3H3,(H2,21,22,25,26)/p+2/t16-/m1/s1
InChIKeyYWGUPHYWRVWHIJ-MRXNPFEDSA-P
MW394.52 g/mol
LogP-1.52
Rot. Bonds9

About N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide

N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9259105) has the molecular formula C20H34N4O4+2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9259105
Molecular FormulaC20H34N4O4+2
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC NameN-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC[C@@H](C)NC(=O)NC(=O)C[NH+]1CC[NH+](CCOc2ccc(OC)cc2)CC1
InChIInChI=1S/C20H32N4O4/c1-4-16(2)21-20(26)22-19(25)15-24-11-9-23(10-12-24)13-14-28-18-7-5-17(27-3)6-8-18/h5-8,16H,4,9-15H2,1-3H3,(H2,21,22,25,26)/p+2/t16-/m1/s1
InChIKeyYWGUPHYWRVWHIJ-MRXNPFEDSA-P
XLogP-1.52
TPSA85.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130139
(2S)-N-ethyl-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8693209
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9260155
N-(2,4-dimethoxyphenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9259349
N-butan-2-yl-4-(4-methoxyphenoxy)butanamide
CID 19175097
(2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide
CID 9494130
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9389866
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257283
N-[[(2R)-butan-2-yl]carbamoyl]-2-morpholin-4-ium-4-ylacetamide
CID 8903819
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8690331
ethyl 4-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931970
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528792

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide (CID 9259105) is N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide is CC[C@@H](C)NC(=O)NC(=O)C[NH+]1CC[NH+](CCOc2ccc(OC)cc2)CC1.
What is the InChIKey of N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is YWGUPHYWRVWHIJ-MRXNPFEDSA-P. The full InChI is InChI=1S/C20H32N4O4/c1-4-16(2)21-20(26)22-19(25)15-24-11-9-23(10-12-24)13-14-28-18-7-5-17(27-3)6-8-18/h5-8,16H,4,9-15H2,1-3H3,(H2,21,22,25,26)/p+2/t16-/m1/s1.
What are the key properties of N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide?
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 394.52 g/mol, XLogP of -1.52, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9259105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).