4-(4-bromophenyl)-N-(oxan-4-yl)oxane-4-carboxamide

C17H22BrNO3 — CID 169449681

IUPAC4-(4-bromophenyl)-N-(oxan-4-yl)oxane-4-carboxamide
SMILESO=C(NC1CCOCC1)C1(c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C17H22BrNO3/c18-14-3-1-13(2-4-14)17(7-11-22-12-8-17)16(20)19-15-5-9-21-10-6-15/h1-4,15H,5-12H2,(H,19,20)
InChIKeyFSSFODPUMFKDNZ-UHFFFAOYSA-N
MW368.27 g/mol
LogP2.79
Rot. Bonds3

About 4-(4-bromophenyl)-N-(oxan-4-yl)oxane-4-carboxamide

4-(4-bromophenyl)-N-(oxan-4-yl)oxane-4-carboxamide (PubChem CID 169449681) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-(oxan-4-yl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-(oxan-4-yl)oxane-4-carboxamide
PubChem CID169449681
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Name4-(4-bromophenyl)-N-(oxan-4-yl)oxane-4-carboxamide
SMILESO=C(NC1CCOCC1)C1(c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C17H22BrNO3/c18-14-3-1-13(2-4-14)17(7-11-22-12-8-17)16(20)19-15-5-9-21-10-6-15/h1-4,15H,5-12H2,(H,19,20)
InChIKeyFSSFODPUMFKDNZ-UHFFFAOYSA-N
XLogP2.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119230001
N-(4-methylidenecyclohexyl)-4-phenyloxane-4-carboxamide
CID 126851440
N-(oxan-4-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 71886913
N-(1-cyclopentylpiperidin-4-yl)-4-(4-fluorophenyl)oxane-4-carboxamide
CID 126789566
4-(4-fluorophenyl)-N-(3-methylcyclohexyl)oxane-4-carboxamide
CID 60582793
4-(4-bromophenyl)-N-[(2R)-butan-2-yl]oxane-4-carboxamide
CID 95149227
1-(4-bromophenyl)-N-[1-(cyclopentylmethyl)piperidin-4-yl]cyclopropane-1-carboxamide
CID 47083546
cis-(1R,3S)-3-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677486
1-[4-[(4-bromophenyl)sulfonylamino]phenyl]-N-cyclopentylcyclopropane-1-carboxamide
CID 46378187
3-(4-bromophenyl)-N-(oxan-4-yl)propanamide
CID 175666639
N-(1-benzylpiperidin-4-yl)-4-phenyloxane-4-carboxamide
CID 39895770
(3-anilinopyrrolidin-1-yl)-[4-(4-bromophenyl)oxan-4-yl]methanone
CID 56580619

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-(oxan-4-yl)oxane-4-carboxamide?
The IUPAC name of 4-(4-bromophenyl)-N-(oxan-4-yl)oxane-4-carboxamide (CID 169449681) is 4-(4-bromophenyl)-N-(oxan-4-yl)oxane-4-carboxamide.
What is the SMILES notation for 4-(4-bromophenyl)-N-(oxan-4-yl)oxane-4-carboxamide?
The canonical SMILES for 4-(4-bromophenyl)-N-(oxan-4-yl)oxane-4-carboxamide is O=C(NC1CCOCC1)C1(c2ccc(Br)cc2)CCOCC1.
What is the InChIKey of 4-(4-bromophenyl)-N-(oxan-4-yl)oxane-4-carboxamide?
The InChIKey is FSSFODPUMFKDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c18-14-3-1-13(2-4-14)17(7-11-22-12-8-17)16(20)19-15-5-9-21-10-6-15/h1-4,15H,5-12H2,(H,19,20).
What are the key properties of 4-(4-bromophenyl)-N-(oxan-4-yl)oxane-4-carboxamide?
4-(4-bromophenyl)-N-(oxan-4-yl)oxane-4-carboxamide has a molecular weight of 368.27 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-(oxan-4-yl)oxane-4-carboxamide is sourced from PubChem (CID 169449681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).