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

C27H27ClN2O2 — CID 25056859

IUPAC2-[[(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone
SMILESO=C(CNC(c1ccccc1)c1ccc(Cl)cc1)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C27H27ClN2O2/c28-23-12-10-21(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/h1-13,26,29H,14-19H2
InChIKeyZVPOVGKSJUMQRY-UHFFFAOYSA-N
MW446.98 g/mol
LogP5.07
Rot. Bonds5

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

2-[[(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone (PubChem CID 25056859) has the molecular formula C27H27ClN2O2 and a molecular weight of 446.98 g/mol. Its IUPAC name is 2-[[(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone.

Molecular Properties

Compound Name2-[[(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone
PubChem CID25056859
Molecular FormulaC27H27ClN2O2
Molecular Weight446.98 g/mol
Exact Mass446.18
IUPAC Name2-[[(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone
SMILESO=C(CNC(c1ccccc1)c1ccc(Cl)cc1)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C27H27ClN2O2/c28-23-12-10-21(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/h1-13,26,29H,14-19H2
InChIKeyZVPOVGKSJUMQRY-UHFFFAOYSA-N
XLogP5.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone?
The IUPAC name of 2-[[(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone (CID 25056859) is 2-[[(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone.
What is the SMILES notation for 2-[[(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone?
The canonical SMILES for 2-[[(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone is O=C(CNC(c1ccccc1)c1ccc(Cl)cc1)N1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of 2-[[(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone?
The InChIKey is ZVPOVGKSJUMQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O2/c28-23-12-10-21(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/h1-13,26,29H,14-19H2.
What are the key properties of 2-[[(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone?
2-[[(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone has a molecular weight of 446.98 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chlorophenyl)-phenylmethyl]amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone is sourced from PubChem (CID 25056859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).