methyl (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carboximidate

C22H27N3O2 — CID 129095959

IUPACmethyl (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carboximidate
SMILES[H]/N=C(\OC)N1CC(=O)N(C(C)C)C[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27N3O2/c1-16(2)24-14-19(25(15-20(24)26)22(23)27-3)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19,21,23H,14-15H2,1-3H3/b23-22-/t19-/m1/s1
InChIKeyNJDMERDLHPHALK-VLZBMTSBSA-N
MW365.48 g/mol
LogP3.32
Rot. Bonds4

About methyl (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carboximidate

methyl (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carboximidate (PubChem CID 129095959) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is methyl (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carboximidate.

Molecular Properties

Compound Namemethyl (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carboximidate
PubChem CID129095959
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Namemethyl (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carboximidate
SMILES[H]/N=C(\OC)N1CC(=O)N(C(C)C)C[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27N3O2/c1-16(2)24-14-19(25(15-20(24)26)22(23)27-3)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19,21,23H,14-15H2,1-3H3/b23-22-/t19-/m1/s1
InChIKeyNJDMERDLHPHALK-VLZBMTSBSA-N
XLogP3.32
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-benzhydryl-N'-methylsulfonyl-5-oxo-4-propan-2-ylpiperazine-1-carboximidamide
CID 152980646
(5S)-5-benzhydryl-4-isocyano-1-propan-2-ylpiperazin-2-one
CID 140875568
(2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carbonitrile
CID 129079872
(3S)-N-benzhydryl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9400697
methyl 1,3-dihydroisoindole-2-carboximidate
CID 119090044
4-benzhydryl-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 77298139
4-(5-methoxy-2-methylpiperidine-1-carbonyl)-1-(1-phenylethyl)pyrrolidin-2-one
CID 166249196
(4S)-4-benzhydryl-9-hydroxy-7-methyl-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 129096699
(3S)-2-[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 129414568
N-(2-hydroxy-2-phenylethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 43427845
(2R)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-2-phenylacetic acid
CID 168692814
(4S)-4-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid
CID 124626219

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carboximidate?
The IUPAC name of methyl (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carboximidate (CID 129095959) is methyl (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carboximidate.
What is the SMILES notation for methyl (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carboximidate?
The canonical SMILES for methyl (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carboximidate is [H]/N=C(\OC)N1CC(=O)N(C(C)C)C[C@@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carboximidate?
The InChIKey is NJDMERDLHPHALK-VLZBMTSBSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-16(2)24-14-19(25(15-20(24)26)22(23)27-3)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19,21,23H,14-15H2,1-3H3/b23-22-/t19-/m1/s1.
What are the key properties of methyl (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carboximidate?
methyl (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carboximidate has a molecular weight of 365.48 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carboximidate is sourced from PubChem (CID 129095959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).