propan-2-yl 4-[[2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]benzoate

C26H31N3O5 — CID 25359537

IUPACpropan-2-yl 4-[[2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1
InChIInChI=1S/C26H31N3O5/c1-18(2)33-26(32)19-10-12-20(13-11-19)27-24(30)17-29-16-23(25(31)28-14-6-3-7-15-28)34-22-9-5-4-8-21(22)29/h4-5,8-13,18,23H,3,6-7,14-17H2,1-2H3,(H,27,30)/t23-/m0/s1
InChIKeyDCKQRZIPDPIYNN-QHCPKHFHSA-N
MW465.55 g/mol
LogP3.47
Rot. Bonds6

About propan-2-yl 4-[[2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]benzoate

propan-2-yl 4-[[2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]benzoate (PubChem CID 25359537) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]benzoate
PubChem CID25359537
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Namepropan-2-yl 4-[[2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1
InChIInChI=1S/C26H31N3O5/c1-18(2)33-26(32)19-10-12-20(13-11-19)27-24(30)17-29-16-23(25(31)28-14-6-3-7-15-28)34-22-9-5-4-8-21(22)29/h4-5,8-13,18,23H,3,6-7,14-17H2,1-2H3,(H,27,30)/t23-/m0/s1
InChIKeyDCKQRZIPDPIYNN-QHCPKHFHSA-N
XLogP3.47
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 4-[[2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 46615381
N-[3-(hydroxyamino)phenyl]-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 144994892
N-[3-(methylamino)phenyl]-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 144994929
N-(2,6-diethylphenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 26668563
N-[1-(2-chlorophenyl)ethyl]-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 46647086
2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 25360324
N-naphthalen-1-yl-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 41189289
N-(2,3-dichlorophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25360457
methyl 4,5-dimethyl-2-[[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-3-carboxylate
CID 46615540
N-(2,5-dimethoxyphenyl)-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25359216
N-(5-chloro-2-methylphenyl)-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 26668548
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 40792743

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]benzoate (CID 25359537) is propan-2-yl 4-[[2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1.
What is the InChIKey of propan-2-yl 4-[[2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]benzoate?
The InChIKey is DCKQRZIPDPIYNN-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-18(2)33-26(32)19-10-12-20(13-11-19)27-24(30)17-29-16-23(25(31)28-14-6-3-7-15-28)34-22-9-5-4-8-21(22)29/h4-5,8-13,18,23H,3,6-7,14-17H2,1-2H3,(H,27,30)/t23-/m0/s1.
What are the key properties of propan-2-yl 4-[[2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]benzoate?
propan-2-yl 4-[[2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]benzoate has a molecular weight of 465.55 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 25359537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).