N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide

C26H35N5O3 — CID 55543585

IUPACN-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C26H35N5O3/c1-20(2)24(29-26(34)28-18-22-11-7-4-8-12-22)25(33)31-15-13-30(14-16-31)19-23(32)27-17-21-9-5-3-6-10-21/h3-12,20,24H,13-19H2,1-2H3,(H,27,32)(H2,28,29,34)
InChIKeyGRUCMQUJEKZQLZ-UHFFFAOYSA-N
MW465.60 g/mol
LogP1.97
Rot. Bonds9

About N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide

N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide (PubChem CID 55543585) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide
PubChem CID55543585
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC NameN-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C26H35N5O3/c1-20(2)24(29-26(34)28-18-22-11-7-4-8-12-22)25(33)31-15-13-30(14-16-31)19-23(32)27-17-21-9-5-3-6-10-21/h3-12,20,24H,13-19H2,1-2H3,(H,27,32)(H2,28,29,34)
InChIKeyGRUCMQUJEKZQLZ-UHFFFAOYSA-N
XLogP1.97
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 30457115
N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55495370
N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 55495610
2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-benzylacetamide
CID 119840188
1-benzyl-3-[1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 55597344
1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea
CID 55685241
N-benzyl-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 30636979
2-[4-(3-amino-2-methyl-3-phenylpropanoyl)piperazin-1-yl]-N-benzylacetamide;dihydrochloride
CID 119840173
N-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 41097168
N-benzyl-2-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]acetamide
CID 163526789
1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 55914482
1-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119167348

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide (CID 55543585) is N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide is CC(C)C(NC(=O)NCc1ccccc1)C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide?
The InChIKey is GRUCMQUJEKZQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-20(2)24(29-26(34)28-18-22-11-7-4-8-12-22)25(33)31-15-13-30(14-16-31)19-23(32)27-17-21-9-5-3-6-10-21/h3-12,20,24H,13-19H2,1-2H3,(H,27,32)(H2,28,29,34).
What are the key properties of N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide?
N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide has a molecular weight of 465.60 g/mol, XLogP of 1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 55543585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).