6-chloro-7-methyl-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one

C24H25ClN2O2 — CID 20817848

IUPAC6-chloro-7-methyl-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one
SMILESCc1cc2oc(=O)cc(NC3CCN(C/C=C/c4ccccc4)CC3)c2cc1Cl
InChIInChI=1S/C24H25ClN2O2/c1-17-14-23-20(15-21(17)25)22(16-24(28)29-23)26-19-9-12-27(13-10-19)11-5-8-18-6-3-2-4-7-18/h2-8,14-16,19,26H,9-13H2,1H3/b8-5+
InChIKeyZHDMDQFXHFHCSM-VMPITWQZSA-N
MW408.93 g/mol
LogP5.34
Rot. Bonds5

About 6-chloro-7-methyl-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one

6-chloro-7-methyl-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one (PubChem CID 20817848) has the molecular formula C24H25ClN2O2 and a molecular weight of 408.93 g/mol. Its IUPAC name is 6-chloro-7-methyl-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one.

Molecular Properties

Compound Name6-chloro-7-methyl-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one
PubChem CID20817848
Molecular FormulaC24H25ClN2O2
Molecular Weight408.93 g/mol
Exact Mass408.16
IUPAC Name6-chloro-7-methyl-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one
SMILESCc1cc2oc(=O)cc(NC3CCN(C/C=C/c4ccccc4)CC3)c2cc1Cl
InChIInChI=1S/C24H25ClN2O2/c1-17-14-23-20(15-21(17)25)22(16-24(28)29-23)26-19-9-12-27(13-10-19)11-5-8-18-6-3-2-4-7-18/h2-8,14-16,19,26H,9-13H2,1H3/b8-5+
InChIKeyZHDMDQFXHFHCSM-VMPITWQZSA-N
XLogP5.34
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 55.34
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-(4-methylcyclohexa-1,3-dien-1-yl)-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one
CID 142842603
6-chloro-4-(cyclohexylamino)-7-methylchromen-2-one
CID 11109082
6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one
CID 10003619
6-chloro-4-[[1-(3-phenylpropyl)piperidin-4-yl]amino]chromen-2-one
CID 11837127
ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate
CID 121432996
5,7-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one
CID 665940
(2R)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 9459732
7-methoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one
CID 3570603
6-hydroxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]chromen-2-one
CID 2036508
N-[1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidin-4-yl]thiophene-3-carboxamide
CID 47550120
N-methyl-1-[(E)-4-phenylbut-3-enyl]piperidin-4-amine
CID 66569637
4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]amino]-6-methoxychromen-2-one
CID 10249946

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methyl-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one?
The IUPAC name of 6-chloro-7-methyl-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one (CID 20817848) is 6-chloro-7-methyl-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one.
What is the SMILES notation for 6-chloro-7-methyl-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one?
The canonical SMILES for 6-chloro-7-methyl-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one is Cc1cc2oc(=O)cc(NC3CCN(C/C=C/c4ccccc4)CC3)c2cc1Cl.
What is the InChIKey of 6-chloro-7-methyl-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one?
The InChIKey is ZHDMDQFXHFHCSM-VMPITWQZSA-N. The full InChI is InChI=1S/C24H25ClN2O2/c1-17-14-23-20(15-21(17)25)22(16-24(28)29-23)26-19-9-12-27(13-10-19)11-5-8-18-6-3-2-4-7-18/h2-8,14-16,19,26H,9-13H2,1H3/b8-5+.
What are the key properties of 6-chloro-7-methyl-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one?
6-chloro-7-methyl-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one has a molecular weight of 408.93 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methyl-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one is sourced from PubChem (CID 20817848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).