6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one

C27H25ClN2O2 — CID 10003619

IUPAC6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one
SMILESO=c1cc(NC2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)c2cc(Cl)ccc2o1
InChIInChI=1S/C27H25ClN2O2/c28-22-10-11-26-24(16-22)25(17-27(31)32-26)29-23-12-14-30(15-13-23)18-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-11,16-17,23,29H,12-15,18H2
InChIKeyGUAPROIQHBZTPK-UHFFFAOYSA-N
MW444.96 g/mol
LogP6.19
Rot. Bonds5

About 6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one

6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one (PubChem CID 10003619) has the molecular formula C27H25ClN2O2 and a molecular weight of 444.96 g/mol. Its IUPAC name is 6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one
PubChem CID10003619
Molecular FormulaC27H25ClN2O2
Molecular Weight444.96 g/mol
Exact Mass444.16
IUPAC Name6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one
SMILESO=c1cc(NC2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)c2cc(Cl)ccc2o1
InChIInChI=1S/C27H25ClN2O2/c28-22-10-11-26-24(16-22)25(17-27(31)32-26)29-23-12-14-30(15-13-23)18-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-11,16-17,23,29H,12-15,18H2
InChIKeyGUAPROIQHBZTPK-UHFFFAOYSA-N
XLogP6.19
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-4-[[1-[(3,4-dihydroxyphenyl)methyl]piperidin-4-yl]amino]chromen-2-one
CID 87096405
6-chloro-4-[[1-(3-phenylpropyl)piperidin-4-yl]amino]chromen-2-one
CID 11837127
6-chloro-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]amino]chromen-2-one
CID 11612098
6-chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azepan-4-yl]amino]chromen-2-one
CID 142842590
6-chloro-4-[[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]amino]chromen-2-one
CID 20817842
2-N-(1-benzylpiperidin-4-yl)-4-chlorobenzene-1,2-diamine
CID 22922520
6-chloro-7-methyl-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one
CID 20817848
6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one
CID 142842603
1-[(4-chlorophenyl)methyl]-4-(4-phenylphenoxy)piperidine
CID 174434003
1-benzyl-N-(5-chloro-2-ethoxyphenyl)piperidin-4-amine
CID 113232473
6-methoxy-4-[[1-[(7-methylnaphthalen-2-yl)methyl]piperidin-4-yl]amino]chromen-2-one;2,2,2-trifluoroacetic acid
CID 22348178
ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate
CID 121432996

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one?
The IUPAC name of 6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one (CID 10003619) is 6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one.
What is the SMILES notation for 6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one?
The canonical SMILES for 6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one is O=c1cc(NC2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)c2cc(Cl)ccc2o1.
What is the InChIKey of 6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one?
The InChIKey is GUAPROIQHBZTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O2/c28-22-10-11-26-24(16-22)25(17-27(31)32-26)29-23-12-14-30(15-13-23)18-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-11,16-17,23,29H,12-15,18H2.
What are the key properties of 6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one?
6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one has a molecular weight of 444.96 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one is sourced from PubChem (CID 10003619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).