4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine

C23H30N2O3 — CID 53320143

IUPAC4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc(C2CCN(CCN3CCOc4ccccc43)CC2)cc1OC
InChIInChI=1S/C23H30N2O3/c1-26-22-8-7-19(17-23(22)27-2)18-9-11-24(12-10-18)13-14-25-15-16-28-21-6-4-3-5-20(21)25/h3-8,17-18H,9-16H2,1-2H3
InChIKeyCNSNHQYINIOGJV-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.78
Rot. Bonds6

About 4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine

4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 53320143) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID53320143
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc(C2CCN(CCN3CCOc4ccccc43)CC2)cc1OC
InChIInChI=1S/C23H30N2O3/c1-26-22-8-7-19(17-23(22)27-2)18-9-11-24(12-10-18)13-14-25-15-16-28-21-6-4-3-5-20(21)25/h3-8,17-18H,9-16H2,1-2H3
InChIKeyCNSNHQYINIOGJV-UHFFFAOYSA-N
XLogP3.78
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine (CID 53320143) is 4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine is COc1ccc(C2CCN(CCN3CCOc4ccccc43)CC2)cc1OC.
What is the InChIKey of 4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is CNSNHQYINIOGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-26-22-8-7-19(17-23(22)27-2)18-9-11-24(12-10-18)13-14-25-15-16-28-21-6-4-3-5-20(21)25/h3-8,17-18H,9-16H2,1-2H3.
What are the key properties of 4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine?
4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 382.50 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 53320143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).