6-chloro-4-[[1-[(3,4-dihydroxyphenyl)methyl]piperidin-4-yl]amino]chromen-2-one

C21H21ClN2O4 — CID 87096405

IUPAC6-chloro-4-[[1-[(3,4-dihydroxyphenyl)methyl]piperidin-4-yl]amino]chromen-2-one
SMILESO=c1cc(NC2CCN(Cc3ccc(O)c(O)c3)CC2)c2cc(Cl)ccc2o1
InChIInChI=1S/C21H21ClN2O4/c22-14-2-4-20-16(10-14)17(11-21(27)28-20)23-15-5-7-24(8-6-15)12-13-1-3-18(25)19(26)9-13/h1-4,9-11,15,23,25-26H,5-8,12H2
InChIKeyXRXDWJWUESOOGA-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.93
Rot. Bonds4

About 6-chloro-4-[[1-[(3,4-dihydroxyphenyl)methyl]piperidin-4-yl]amino]chromen-2-one

6-chloro-4-[[1-[(3,4-dihydroxyphenyl)methyl]piperidin-4-yl]amino]chromen-2-one (PubChem CID 87096405) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 6-chloro-4-[[1-[(3,4-dihydroxyphenyl)methyl]piperidin-4-yl]amino]chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[1-[(3,4-dihydroxyphenyl)methyl]piperidin-4-yl]amino]chromen-2-one
PubChem CID87096405
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name6-chloro-4-[[1-[(3,4-dihydroxyphenyl)methyl]piperidin-4-yl]amino]chromen-2-one
SMILESO=c1cc(NC2CCN(Cc3ccc(O)c(O)c3)CC2)c2cc(Cl)ccc2o1
InChIInChI=1S/C21H21ClN2O4/c22-14-2-4-20-16(10-14)17(11-21(27)28-20)23-15-5-7-24(8-6-15)12-13-1-3-18(25)19(26)9-13/h1-4,9-11,15,23,25-26H,5-8,12H2
InChIKeyXRXDWJWUESOOGA-UHFFFAOYSA-N
XLogP3.93
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one
CID 10003619
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-(3-phenylpropyl)piperidin-4-yl]amino]chromen-2-one
CID 11837127
6-chloro-4-[[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]amino]chromen-2-one
CID 20817842
6-methoxy-4-[[1-[(7-methylnaphthalen-2-yl)methyl]piperidin-4-yl]amino]chromen-2-one;2,2,2-trifluoroacetic acid
CID 22348178
4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]amino]-6-methoxychromen-2-one
CID 10249946
4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol
CID 10381970
ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate
CID 121432996
2-N-(1-benzylpiperidin-4-yl)-4-chlorobenzene-1,2-diamine
CID 22922520
4-[[1-(1-benzothiophen-4-ylmethyl)piperidin-4-yl]amino]-6-methoxychromen-2-one
CID 22348235
6-chloro-7-methyl-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one
CID 20817848

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[1-[(3,4-dihydroxyphenyl)methyl]piperidin-4-yl]amino]chromen-2-one?
The IUPAC name of 6-chloro-4-[[1-[(3,4-dihydroxyphenyl)methyl]piperidin-4-yl]amino]chromen-2-one (CID 87096405) is 6-chloro-4-[[1-[(3,4-dihydroxyphenyl)methyl]piperidin-4-yl]amino]chromen-2-one.
What is the SMILES notation for 6-chloro-4-[[1-[(3,4-dihydroxyphenyl)methyl]piperidin-4-yl]amino]chromen-2-one?
The canonical SMILES for 6-chloro-4-[[1-[(3,4-dihydroxyphenyl)methyl]piperidin-4-yl]amino]chromen-2-one is O=c1cc(NC2CCN(Cc3ccc(O)c(O)c3)CC2)c2cc(Cl)ccc2o1.
What is the InChIKey of 6-chloro-4-[[1-[(3,4-dihydroxyphenyl)methyl]piperidin-4-yl]amino]chromen-2-one?
The InChIKey is XRXDWJWUESOOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c22-14-2-4-20-16(10-14)17(11-21(27)28-20)23-15-5-7-24(8-6-15)12-13-1-3-18(25)19(26)9-13/h1-4,9-11,15,23,25-26H,5-8,12H2.
What are the key properties of 6-chloro-4-[[1-[(3,4-dihydroxyphenyl)methyl]piperidin-4-yl]amino]chromen-2-one?
6-chloro-4-[[1-[(3,4-dihydroxyphenyl)methyl]piperidin-4-yl]amino]chromen-2-one has a molecular weight of 400.86 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[1-[(3,4-dihydroxyphenyl)methyl]piperidin-4-yl]amino]chromen-2-one is sourced from PubChem (CID 87096405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).