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

C24H28BrN3O3 — CID 22521679

IUPACN-[(3-bromophenyl)methyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
SMILESCCC1CN(C(=O)N2CCC(C(=O)NCc3cccc(Br)c3)CC2)c2ccccc2O1
InChIInChI=1S/C24H28BrN3O3/c1-2-20-16-28(21-8-3-4-9-22(21)31-20)24(30)27-12-10-18(11-13-27)23(29)26-15-17-6-5-7-19(25)14-17/h3-9,14,18,20H,2,10-13,15-16H2,1H3,(H,26,29)
InChIKeyACPREQQBNHQAIV-UHFFFAOYSA-N
MW486.41 g/mol
LogP4.57
Rot. Bonds4

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

N-[(3-bromophenyl)methyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide (PubChem CID 22521679) has the molecular formula C24H28BrN3O3 and a molecular weight of 486.41 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
PubChem CID22521679
Molecular FormulaC24H28BrN3O3
Molecular Weight486.41 g/mol
Exact Mass485.13
IUPAC NameN-[(3-bromophenyl)methyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
SMILESCCC1CN(C(=O)N2CCC(C(=O)NCc3cccc(Br)c3)CC2)c2ccccc2O1
InChIInChI=1S/C24H28BrN3O3/c1-2-20-16-28(21-8-3-4-9-22(21)31-20)24(30)27-12-10-18(11-13-27)23(29)26-15-17-6-5-7-19(25)14-17/h3-9,14,18,20H,2,10-13,15-16H2,1H3,(H,26,29)
InChIKeyACPREQQBNHQAIV-UHFFFAOYSA-N
XLogP4.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-methylpiperidine-4-carboxamide
CID 22521662
1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide
CID 22521734
methyl 2-[[1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carbonyl]amino]benzoate
CID 22521635
1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 22521712
N-[(2-ethoxyphenyl)methyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 22521205
1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-4-carboxamide
CID 22521732
1-[(2R)-2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide
CID 92703958
4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783652
(2S,3R)-N-[(3-bromophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94042033
N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide
CID 22521292
N-[(3-bromophenyl)methyl]cyclopent-3-ene-1-carboxamide
CID 64767366
N-[(3-carbamoylphenyl)methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55719111

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide (CID 22521679) is N-[(3-bromophenyl)methyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide is CCC1CN(C(=O)N2CCC(C(=O)NCc3cccc(Br)c3)CC2)c2ccccc2O1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide?
The InChIKey is ACPREQQBNHQAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O3/c1-2-20-16-28(21-8-3-4-9-22(21)31-20)24(30)27-12-10-18(11-13-27)23(29)26-15-17-6-5-7-19(25)14-17/h3-9,14,18,20H,2,10-13,15-16H2,1H3,(H,26,29).
What are the key properties of N-[(3-bromophenyl)methyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide?
N-[(3-bromophenyl)methyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide has a molecular weight of 486.41 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 22521679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).