N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C19H32N4O2+2 — CID 9257283

IUPACN-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC[C@H](C)NC(=O)NC(=O)C[NH+]1CC[NH+](Cc2ccccc2C)CC1
InChIInChI=1S/C19H30N4O2/c1-4-16(3)20-19(25)21-18(24)14-23-11-9-22(10-12-23)13-17-8-6-5-7-15(17)2/h5-8,16H,4,9-14H2,1-3H3,(H2,20,21,24,25)/p+2/t16-/m0/s1
InChIKeyQYSRILHQADFYSV-INIZCTEOSA-P
MW348.49 g/mol
LogP-1.10
Rot. Bonds6

About N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9257283) has the molecular formula C19H32N4O2+2 and a molecular weight of 348.49 g/mol. Its IUPAC name is N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9257283
Molecular FormulaC19H32N4O2+2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC NameN-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC[C@H](C)NC(=O)NC(=O)C[NH+]1CC[NH+](Cc2ccccc2C)CC1
InChIInChI=1S/C19H30N4O2/c1-4-16(3)20-19(25)21-18(24)14-23-11-9-22(10-12-23)13-17-8-6-5-7-15(17)2/h5-8,16H,4,9-14H2,1-3H3,(H2,20,21,24,25)/p+2/t16-/m0/s1
InChIKeyQYSRILHQADFYSV-INIZCTEOSA-P
XLogP-1.10
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9389866
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528792
N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8596471
(2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 9348668
N-[[(2R)-butan-2-yl]carbamoyl]-2-morpholin-4-ium-4-ylacetamide
CID 8903819
N-(2-ethylphenyl)-2-[[2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]acetamide
CID 8596337
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8690331
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9259105
ethyl 4-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931970
N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257531
N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130139
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8757908

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9257283) is N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is CC[C@H](C)NC(=O)NC(=O)C[NH+]1CC[NH+](Cc2ccccc2C)CC1.
What is the InChIKey of N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is QYSRILHQADFYSV-INIZCTEOSA-P. The full InChI is InChI=1S/C19H30N4O2/c1-4-16(3)20-19(25)21-18(24)14-23-11-9-22(10-12-23)13-17-8-6-5-7-15(17)2/h5-8,16H,4,9-14H2,1-3H3,(H2,20,21,24,25)/p+2/t16-/m0/s1.
What are the key properties of N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 348.49 g/mol, XLogP of -1.10, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9257283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).