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

C22H24ClN3O3 — CID 22521292

IUPACN-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)C1CCCN(C(=O)N2CCOc3ccccc32)C1
InChIInChI=1S/C22H24ClN3O3/c23-18-7-3-5-16(13-18)14-24-21(27)17-6-4-10-25(15-17)22(28)26-11-12-29-20-9-2-1-8-19(20)26/h1-3,5,7-9,13,17H,4,6,10-12,14-15H2,(H,24,27)
InChIKeyDIVDDUYJDKRVGS-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.69
Rot. Bonds3

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

N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide (PubChem CID 22521292) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide
PubChem CID22521292
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC NameN-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)C1CCCN(C(=O)N2CCOc3ccccc32)C1
InChIInChI=1S/C22H24ClN3O3/c23-18-7-3-5-16(13-18)14-24-21(27)17-6-4-10-25(15-17)22(28)26-11-12-29-20-9-2-1-8-19(20)26/h1-3,5,7-9,13,17H,4,6,10-12,14-15H2,(H,24,27)
InChIKeyDIVDDUYJDKRVGS-UHFFFAOYSA-N
XLogP3.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 22521309
(3S)-N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide
CID 92682483
N-[(3-chlorophenyl)methyl]-1-(2-naphthalen-1-ylacetyl)piperidine-3-carboxamide
CID 50803992
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43917396
(3R)-N-[(3-chlorophenyl)methyl]-1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 92889627
(3R)-N-[(3-chlorophenyl)methyl]-1-pyridin-4-ylpiperidine-3-carboxamide
CID 92882096
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]butanamide
CID 56567608
(3R)-1-(2-chlorobenzoyl)-N-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94082374
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 4876339
[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 100778027
(3S)-3-N-benzylpiperidine-1,3-dicarboxamide
CID 9070998
N-[(3-chlorophenyl)methyl]-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 27535031

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide (CID 22521292) is N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide is O=C(NCc1cccc(Cl)c1)C1CCCN(C(=O)N2CCOc3ccccc32)C1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide?
The InChIKey is DIVDDUYJDKRVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c23-18-7-3-5-16(13-18)14-24-21(27)17-6-4-10-25(15-17)22(28)26-11-12-29-20-9-2-1-8-19(20)26/h1-3,5,7-9,13,17H,4,6,10-12,14-15H2,(H,24,27).
What are the key properties of N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide?
N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide has a molecular weight of 413.91 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 22521292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).