N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide

C17H27N4O3+ — CID 8690331

IUPACN-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCC[C@H](C)NC(=O)NC(=O)C[NH+]1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C17H26N4O3/c1-3-13(2)18-17(24)19-16(23)12-20-8-10-21(11-9-20)14-4-6-15(22)7-5-14/h4-7,13,22H,3,8-12H2,1-2H3,(H2,18,19,23,24)/p+1/t13-/m0/s1
InChIKeyKBWUPLJEDVBQJM-ZDUSSCGKSA-O
MW335.43 g/mol
LogP-0.28
Rot. Bonds5

About N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide

N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8690331) has the molecular formula C17H27N4O3+ and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8690331
Molecular FormulaC17H27N4O3+
Molecular Weight335.43 g/mol
Exact Mass335.21
IUPAC NameN-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCC[C@H](C)NC(=O)NC(=O)C[NH+]1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C17H26N4O3/c1-3-13(2)18-17(24)19-16(23)12-20-8-10-21(11-9-20)14-4-6-15(22)7-5-14/h4-7,13,22H,3,8-12H2,1-2H3,(H2,18,19,23,24)/p+1/t13-/m0/s1
InChIKeyKBWUPLJEDVBQJM-ZDUSSCGKSA-O
XLogP-0.28
TPSA86.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 8691263
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528792
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8690332
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 8007055
N-[[(2R)-butan-2-yl]carbamoyl]-2-morpholin-4-ium-4-ylacetamide
CID 8903819
ethyl 4-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931970
N-(2,6-diethylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8690899
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8528487
N-[(2R)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529542
N-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529545
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

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 8690331) is N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide is CC[C@H](C)NC(=O)NC(=O)C[NH+]1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is KBWUPLJEDVBQJM-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H26N4O3/c1-3-13(2)18-17(24)19-16(23)12-20-8-10-21(11-9-20)14-4-6-15(22)7-5-14/h4-7,13,22H,3,8-12H2,1-2H3,(H2,18,19,23,24)/p+1/t13-/m0/s1.
What are the key properties of N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 335.43 g/mol, XLogP of -0.28, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8690331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).