2-[[(S)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;2-[[(R)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;methane

C55H58Cl2N4O4 — CID 159662379

IUPAC2-[[(S)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;2-[[(R)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;methane
SMILESC.O=C(CN[C@@H](c1ccccc1)c1ccc(Cl)cc1)N1CCC2(CC1)OCc1ccccc12.O=C(CN[C@H](c1ccccc1)c1ccc(Cl)cc1)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/2C27H27ClN2O2.CH4/c2*28-23-12-10-21(11-13-23)26(20-6-2-1-3-7-20)29-18-25(31)30-16-14-27(15-17-30)24-9-5-4-8-22(24)19-32-27;/h2*1-13,26,29H,14-19H2;1H4/t2*26-;/m10./s1
InChIKeyMSZBQWLLGJXKPU-BRLFTNGRSA-N
MW910.00 g/mol
LogP10.77
Rot. Bonds10

About 2-[[(S)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;2-[[(R)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;methane

2-[[(S)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;2-[[(R)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;methane (PubChem CID 159662379) has the molecular formula C55H58Cl2N4O4 and a molecular weight of 910.00 g/mol. Its IUPAC name is 2-[[(S)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;2-[[(R)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;methane.

Molecular Properties

Compound Name2-[[(S)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;2-[[(R)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;methane
PubChem CID159662379
Molecular FormulaC55H58Cl2N4O4
Molecular Weight910.00 g/mol
Exact Mass908.38
IUPAC Name2-[[(S)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;2-[[(R)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;methane
SMILESC.O=C(CN[C@@H](c1ccccc1)c1ccc(Cl)cc1)N1CCC2(CC1)OCc1ccccc12.O=C(CN[C@H](c1ccccc1)c1ccc(Cl)cc1)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/2C27H27ClN2O2.CH4/c2*28-23-12-10-21(11-13-23)26(20-6-2-1-3-7-20)29-18-25(31)30-16-14-27(15-17-30)24-9-5-4-8-22(24)19-32-27;/h2*1-13,26,29H,14-19H2;1H4/t2*26-;/m10./s1
InChIKeyMSZBQWLLGJXKPU-BRLFTNGRSA-N
XLogP10.77
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.00
LogP ≤ 510.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(S)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;2-[[(R)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;methane with MolForge

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Related Compounds

2-[[(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone
CID 25056859
2-(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)sulfanylacetic acid
CID 70254343
N-[2-(4-chlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
CID 10602172
2-phenylsulfanyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]ethanone
CID 124618956
2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8005837
2-(benzhydrylamino)-1-(4-benzylpiperazin-1-yl)ethanone
CID 55345495
spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide
CID 69477895
2-(4-chlorophenyl)-2-methyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)propanamide
CID 58685214
1'-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 142475297
1'-phenylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 86733482
2-[[2-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methylamino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone
CID 88546605
2-(3,4-difluorophenyl)-N-methyl-2-phenyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)acetamide
CID 10413283

Frequently Asked Questions

What is the IUPAC name of 2-[[(S)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;2-[[(R)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;methane?
The IUPAC name of 2-[[(S)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;2-[[(R)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;methane (CID 159662379) is 2-[[(S)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;2-[[(R)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;methane.
What is the SMILES notation for 2-[[(S)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;2-[[(R)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;methane?
The canonical SMILES for 2-[[(S)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;2-[[(R)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;methane is C.O=C(CN[C@@H](c1ccccc1)c1ccc(Cl)cc1)N1CCC2(CC1)OCc1ccccc12.O=C(CN[C@H](c1ccccc1)c1ccc(Cl)cc1)N1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of 2-[[(S)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;2-[[(R)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;methane?
The InChIKey is MSZBQWLLGJXKPU-BRLFTNGRSA-N. The full InChI is InChI=1S/2C27H27ClN2O2.CH4/c2*28-23-12-10-21(11-13-23)26(20-6-2-1-3-7-20)29-18-25(31)30-16-14-27(15-17-30)24-9-5-4-8-22(24)19-32-27;/h2*1-13,26,29H,14-19H2;1H4/t2*26-;/m10./s1.
What are the key properties of 2-[[(S)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;2-[[(R)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;methane?
2-[[(S)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;2-[[(R)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;methane has a molecular weight of 910.00 g/mol, XLogP of 10.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(S)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;2-[[(R)-(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone;methane is sourced from PubChem (CID 159662379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).