N-[2-(2,4-dimethoxyphenyl)ethyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide

C27H35N3O5 — CID 22521677

IUPACN-[2-(2,4-dimethoxyphenyl)ethyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
SMILESCCC1CN(C(=O)N2CCC(C(=O)NCCc3ccc(OC)cc3OC)CC2)c2ccccc2O1
InChIInChI=1S/C27H35N3O5/c1-4-21-18-30(23-7-5-6-8-24(23)35-21)27(32)29-15-12-20(13-16-29)26(31)28-14-11-19-9-10-22(33-2)17-25(19)34-3/h5-10,17,20-21H,4,11-16,18H2,1-3H3,(H,28,31)
InChIKeyHUTBCNIPMSXMIJ-UHFFFAOYSA-N
MW481.59 g/mol
LogP3.87
Rot. Bonds7

About N-[2-(2,4-dimethoxyphenyl)ethyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide

N-[2-(2,4-dimethoxyphenyl)ethyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide (PubChem CID 22521677) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is N-[2-(2,4-dimethoxyphenyl)ethyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethoxyphenyl)ethyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
PubChem CID22521677
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC NameN-[2-(2,4-dimethoxyphenyl)ethyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
SMILESCCC1CN(C(=O)N2CCC(C(=O)NCCc3ccc(OC)cc3OC)CC2)c2ccccc2O1
InChIInChI=1S/C27H35N3O5/c1-4-21-18-30(23-7-5-6-8-24(23)35-21)27(32)29-15-12-20(13-16-29)26(31)28-14-11-19-9-10-22(33-2)17-25(19)34-3/h5-10,17,20-21H,4,11-16,18H2,1-3H3,(H,28,31)
InChIKeyHUTBCNIPMSXMIJ-UHFFFAOYSA-N
XLogP3.87
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethoxyphenyl)ethyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(2,4-dimethoxyphenyl)ethyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide (CID 22521677) is N-[2-(2,4-dimethoxyphenyl)ethyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(2,4-dimethoxyphenyl)ethyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(2,4-dimethoxyphenyl)ethyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide is CCC1CN(C(=O)N2CCC(C(=O)NCCc3ccc(OC)cc3OC)CC2)c2ccccc2O1.
What is the InChIKey of N-[2-(2,4-dimethoxyphenyl)ethyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide?
The InChIKey is HUTBCNIPMSXMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-4-21-18-30(23-7-5-6-8-24(23)35-21)27(32)29-15-12-20(13-16-29)26(31)28-14-11-19-9-10-22(33-2)17-25(19)34-3/h5-10,17,20-21H,4,11-16,18H2,1-3H3,(H,28,31).
What are the key properties of N-[2-(2,4-dimethoxyphenyl)ethyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide?
N-[2-(2,4-dimethoxyphenyl)ethyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide has a molecular weight of 481.59 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethoxyphenyl)ethyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 22521677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).