N-[(2S,3S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide

C25H33N3O3 — CID 7613117

IUPACN-[(2S,3S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCCOc1ccccc1N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2)[C@@H](C)CC)CC1
InChIInChI=1S/C25H33N3O3/c1-4-19(3)23(26-24(29)20-11-7-6-8-12-20)25(30)28-17-15-27(16-18-28)21-13-9-10-14-22(21)31-5-2/h6-14,19,23H,4-5,15-18H2,1-3H3,(H,26,29)/t19-,23-/m0/s1
InChIKeyNENZGLLTHKOUPS-CVDCTZTESA-N
MW423.56 g/mol
LogP3.58
Rot. Bonds8

About N-[(2S,3S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide

N-[(2S,3S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 7613117) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[(2S,3S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide
PubChem CID7613117
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC NameN-[(2S,3S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCCOc1ccccc1N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2)[C@@H](C)CC)CC1
InChIInChI=1S/C25H33N3O3/c1-4-19(3)23(26-24(29)20-11-7-6-8-12-20)25(30)28-17-15-27(16-18-28)21-13-9-10-14-22(21)31-5-2/h6-14,19,23H,4-5,15-18H2,1-3H3,(H,26,29)/t19-,23-/m0/s1
InChIKeyNENZGLLTHKOUPS-CVDCTZTESA-N
XLogP3.58
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide
CID 7613198
[1-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]urea
CID 3313073
N-[(2S,3S)-3-methyl-1-oxo-1-(4-propylpiperazin-1-yl)pentan-2-yl]benzamide
CID 94330160
N-[(2S,3S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]benzamide
CID 24540035
(2R)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one
CID 95133049
N-[1-[4-(benzenesulfonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55339430
(2S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone
CID 40783173
[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 9415493
1-butyl-3-[1-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]urea
CID 42696645
N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide
CID 119543875
4-ethoxy-N-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9415430
N-[3-methyl-1-[3-(methylamino)piperidin-1-yl]-1-oxopentan-2-yl]benzamide
CID 119489297

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of N-[(2S,3S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide (CID 7613117) is N-[(2S,3S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for N-[(2S,3S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for N-[(2S,3S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide is CCOc1ccccc1N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2)[C@@H](C)CC)CC1.
What is the InChIKey of N-[(2S,3S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is NENZGLLTHKOUPS-CVDCTZTESA-N. The full InChI is InChI=1S/C25H33N3O3/c1-4-19(3)23(26-24(29)20-11-7-6-8-12-20)25(30)28-17-15-27(16-18-28)21-13-9-10-14-22(21)31-5-2/h6-14,19,23H,4-5,15-18H2,1-3H3,(H,26,29)/t19-,23-/m0/s1.
What are the key properties of N-[(2S,3S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide?
N-[(2S,3S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 423.56 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 7613117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).