[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C24H31N3O4 — CID 8915679

IUPAC[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCCN(CC)C(=O)[C@@H](OC(=O)c1ccc(CNC(=O)NC(C)C)cc1)c1ccccc1
InChIInChI=1S/C24H31N3O4/c1-5-27(6-2)22(28)21(19-10-8-7-9-11-19)31-23(29)20-14-12-18(13-15-20)16-25-24(30)26-17(3)4/h7-15,17,21H,5-6,16H2,1-4H3,(H2,25,26,30)/t21-/m0/s1
InChIKeyNVMBLWFJPMWOMU-NRFANRHFSA-N
MW425.53 g/mol
LogP3.66
Rot. Bonds9

About [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 8915679) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
PubChem CID8915679
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCCN(CC)C(=O)[C@@H](OC(=O)c1ccc(CNC(=O)NC(C)C)cc1)c1ccccc1
InChIInChI=1S/C24H31N3O4/c1-5-27(6-2)22(28)21(19-10-8-7-9-11-19)31-23(29)20-14-12-18(13-15-20)16-25-24(30)26-17(3)4/h7-15,17,21H,5-6,16H2,1-4H3,(H2,25,26,30)/t21-/m0/s1
InChIKeyNVMBLWFJPMWOMU-NRFANRHFSA-N
XLogP3.66
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate with MolForge

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Related Compounds

[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996980
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996979
[(2S)-1-anilino-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7735037
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734846
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9369212
methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate
CID 127567013
1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea
CID 40727881
butyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 24531028
N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 47116390
[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8722084
[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8644038
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7735021

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 8915679) is [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is CCN(CC)C(=O)[C@@H](OC(=O)c1ccc(CNC(=O)NC(C)C)cc1)c1ccccc1.
What is the InChIKey of [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The InChIKey is NVMBLWFJPMWOMU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-5-27(6-2)22(28)21(19-10-8-7-9-11-19)31-23(29)20-14-12-18(13-15-20)16-25-24(30)26-17(3)4/h7-15,17,21H,5-6,16H2,1-4H3,(H2,25,26,30)/t21-/m0/s1.
What are the key properties of [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 425.53 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 8915679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).