1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(3-phenylpropyl)piperidine-3-carboxamide

C26H33N3O3 — CID 6625532

IUPAC1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(3-phenylpropyl)piperidine-3-carboxamide
SMILESCc1ccc2c(c1)N(C(=O)N1CCCC(C(=O)NCCCc3ccccc3)C1)CC(C)O2
InChIInChI=1S/C26H33N3O3/c1-19-12-13-24-23(16-19)29(17-20(2)32-24)26(31)28-15-7-11-22(18-28)25(30)27-14-6-10-21-8-4-3-5-9-21/h3-5,8-9,12-13,16,20,22H,6-7,10-11,14-15,17-18H2,1-2H3,(H,27,30)
InChIKeyKGTIEAIVXDWMEE-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.16
Rot. Bonds5

About 1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(3-phenylpropyl)piperidine-3-carboxamide

1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(3-phenylpropyl)piperidine-3-carboxamide (PubChem CID 6625532) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(3-phenylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(3-phenylpropyl)piperidine-3-carboxamide
PubChem CID6625532
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(3-phenylpropyl)piperidine-3-carboxamide
SMILESCc1ccc2c(c1)N(C(=O)N1CCCC(C(=O)NCCCc3ccccc3)C1)CC(C)O2
InChIInChI=1S/C26H33N3O3/c1-19-12-13-24-23(16-19)29(17-20(2)32-24)26(31)28-15-7-11-22(18-28)25(30)27-14-6-10-21-8-4-3-5-9-21/h3-5,8-9,12-13,16,20,22H,6-7,10-11,14-15,17-18H2,1-2H3,(H,27,30)
InChIKeyKGTIEAIVXDWMEE-UHFFFAOYSA-N
XLogP4.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(3-phenylpropyl)piperidine-3-carboxamide?
The IUPAC name of 1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(3-phenylpropyl)piperidine-3-carboxamide (CID 6625532) is 1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(3-phenylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(3-phenylpropyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(3-phenylpropyl)piperidine-3-carboxamide is Cc1ccc2c(c1)N(C(=O)N1CCCC(C(=O)NCCCc3ccccc3)C1)CC(C)O2.
What is the InChIKey of 1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(3-phenylpropyl)piperidine-3-carboxamide?
The InChIKey is KGTIEAIVXDWMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-19-12-13-24-23(16-19)29(17-20(2)32-24)26(31)28-15-7-11-22(18-28)25(30)27-14-6-10-21-8-4-3-5-9-21/h3-5,8-9,12-13,16,20,22H,6-7,10-11,14-15,17-18H2,1-2H3,(H,27,30).
What are the key properties of 1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(3-phenylpropyl)piperidine-3-carboxamide?
1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(3-phenylpropyl)piperidine-3-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(3-phenylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 6625532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).