methyl 2-[[1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carbonyl]amino]benzoate

C25H29N3O5 — CID 22521635

IUPACmethyl 2-[[1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carbonyl]amino]benzoate
SMILESCCC1CN(C(=O)N2CCC(C(=O)Nc3ccccc3C(=O)OC)CC2)c2ccccc2O1
InChIInChI=1S/C25H29N3O5/c1-3-18-16-28(21-10-6-7-11-22(21)33-18)25(31)27-14-12-17(13-15-27)23(29)26-20-9-5-4-8-19(20)24(30)32-2/h4-11,17-18H,3,12-16H2,1-2H3,(H,26,29)
InChIKeySRXDJBZRFFUHDT-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.92
Rot. Bonds4

About methyl 2-[[1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carbonyl]amino]benzoate

methyl 2-[[1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 22521635) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl 2-[[1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carbonyl]amino]benzoate
PubChem CID22521635
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Namemethyl 2-[[1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carbonyl]amino]benzoate
SMILESCCC1CN(C(=O)N2CCC(C(=O)Nc3ccccc3C(=O)OC)CC2)c2ccccc2O1
InChIInChI=1S/C25H29N3O5/c1-3-18-16-28(21-10-6-7-11-22(21)33-18)25(31)27-14-12-17(13-15-27)23(29)26-20-9-5-4-8-19(20)24(30)32-2/h4-11,17-18H,3,12-16H2,1-2H3,(H,26,29)
InChIKeySRXDJBZRFFUHDT-UHFFFAOYSA-N
XLogP3.92
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-methylpiperidine-4-carboxamide
CID 22521662
[1-[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 92682553
N-[(3-bromophenyl)methyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 22521679
methyl 2-[[1-(oxane-4-carbonyl)piperidine-4-carbonyl]amino]benzoate
CID 113007963
1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 22521241
methyl 2-[[1-(naphthalene-1-carbonyl)piperidine-4-carbonyl]amino]benzoate
CID 55430267
methyl 2-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 45007794
1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 22521712
methyl 2-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109149471
methyl 2-[[1-(3-methylbenzoyl)piperidine-4-carbonyl]amino]benzoate
CID 113007945
methyl 2-[[1-(3-chlorobenzoyl)piperidine-4-carbonyl]amino]benzoate
CID 1330917
ethyl 2-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008681

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carbonyl]amino]benzoate (CID 22521635) is methyl 2-[[1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carbonyl]amino]benzoate is CCC1CN(C(=O)N2CCC(C(=O)Nc3ccccc3C(=O)OC)CC2)c2ccccc2O1.
What is the InChIKey of methyl 2-[[1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is SRXDJBZRFFUHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-3-18-16-28(21-10-6-7-11-22(21)33-18)25(31)27-14-12-17(13-15-27)23(29)26-20-9-5-4-8-19(20)24(30)32-2/h4-11,17-18H,3,12-16H2,1-2H3,(H,26,29).
What are the key properties of methyl 2-[[1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carbonyl]amino]benzoate?
methyl 2-[[1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 451.52 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 22521635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).