N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide

C17H22BrNO2 — CID 47060857

IUPACN-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide
SMILESO=C(NCC1(c2cccc(Br)c2)CCOCC1)C1CCC1
InChIInChI=1S/C17H22BrNO2/c18-15-6-2-5-14(11-15)17(7-9-21-10-8-17)12-19-16(20)13-3-1-4-13/h2,5-6,11,13H,1,3-4,7-10,12H2,(H,19,20)
InChIKeyAJOXGWKGWVUICL-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.41
Rot. Bonds4

About N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide (PubChem CID 47060857) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide
PubChem CID47060857
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide
SMILESO=C(NCC1(c2cccc(Br)c2)CCOCC1)C1CCC1
InChIInChI=1S/C17H22BrNO2/c18-15-6-2-5-14(11-15)17(7-9-21-10-8-17)12-19-16(20)13-3-1-4-13/h2,5-6,11,13H,1,3-4,7-10,12H2,(H,19,20)
InChIKeyAJOXGWKGWVUICL-UHFFFAOYSA-N
XLogP3.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119738816
3-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119786274
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]morpholine-3-carboxamide
CID 119738787
(2S,5R)-5-(aminomethyl)-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120788855
N-[[1-(3-bromophenyl)cyclobutyl]methyl]piperidine-3-carboxamide
CID 119301112
(2R)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]propanamide
CID 119297793
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-cyclopropylmethanamine
CID 119110407
N-[[1-(3-bromophenyl)cyclopropyl]methyl]morpholine-3-carboxamide;hydrochloride
CID 119786264
3-amino-N-[[4-(4-bromophenyl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119768583
3-amino-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]cyclohexane-1-carboxamide
CID 119749716
N-[[1-(3-bromophenyl)cyclobutyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119301103
N-[(1-phenylcyclohexyl)methyl]oxane-4-carboxamide
CID 51078296

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide (CID 47060857) is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide is O=C(NCC1(c2cccc(Br)c2)CCOCC1)C1CCC1.
What is the InChIKey of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide?
The InChIKey is AJOXGWKGWVUICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c18-15-6-2-5-14(11-15)17(7-9-21-10-8-17)12-19-16(20)13-3-1-4-13/h2,5-6,11,13H,1,3-4,7-10,12H2,(H,19,20).
What are the key properties of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide?
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide has a molecular weight of 352.27 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 47060857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).