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

C18H29ClN4O2+2 — CID 9389866

IUPACN-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC[C@H](C)NC(=O)NC(=O)C[NH+]1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H27ClN4O2/c1-3-14(2)20-18(25)21-17(24)13-23-10-8-22(9-11-23)12-15-4-6-16(19)7-5-15/h4-7,14H,3,8-13H2,1-2H3,(H2,20,21,24,25)/p+2/t14-/m0/s1
InChIKeyIZBFNQARKIGKDQ-AWEZNQCLSA-P
MW368.91 g/mol
LogP-0.75
Rot. Bonds6

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

N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9389866) has the molecular formula C18H29ClN4O2+2 and a molecular weight of 368.91 g/mol. Its IUPAC name is N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9389866
Molecular FormulaC18H29ClN4O2+2
Molecular Weight368.91 g/mol
Exact Mass368.20
IUPAC NameN-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC[C@H](C)NC(=O)NC(=O)C[NH+]1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H27ClN4O2/c1-3-14(2)20-18(25)21-17(24)13-23-10-8-22(9-11-23)12-15-4-6-16(19)7-5-15/h4-7,14H,3,8-13H2,1-2H3,(H2,20,21,24,25)/p+2/t14-/m0/s1
InChIKeyIZBFNQARKIGKDQ-AWEZNQCLSA-P
XLogP-0.75
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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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
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-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8757908
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
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-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528792
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9389903
N-[[(2S)-butan-2-yl]carbamoyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 7816591
2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9389885
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 8693351

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9389866) is N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is CC[C@H](C)NC(=O)NC(=O)C[NH+]1CC[NH+](Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is IZBFNQARKIGKDQ-AWEZNQCLSA-P. The full InChI is InChI=1S/C18H27ClN4O2/c1-3-14(2)20-18(25)21-17(24)13-23-10-8-22(9-11-23)12-15-4-6-16(19)7-5-15/h4-7,14H,3,8-13H2,1-2H3,(H2,20,21,24,25)/p+2/t14-/m0/s1.
What are the key properties of N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 368.91 g/mol, XLogP of -0.75, 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-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9389866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).