ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate

C18H22N2O4 — CID 121432996

IUPACethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(Nc2cc(=O)oc3ccccc23)CC1
InChIInChI=1S/C18H22N2O4/c1-2-23-18(22)12-20-9-7-13(8-10-20)19-15-11-17(21)24-16-6-4-3-5-14(15)16/h3-6,11,13,19H,2,7-10,12H2,1H3
InChIKeyVUIFMWFPQOKASV-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.23
Rot. Bonds5

About ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate

ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate (PubChem CID 121432996) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate
PubChem CID121432996
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(Nc2cc(=O)oc3ccccc23)CC1
InChIInChI=1S/C18H22N2O4/c1-2-23-18(22)12-20-9-7-13(8-10-20)19-15-11-17(21)24-16-6-4-3-5-14(15)16/h3-6,11,13,19H,2,7-10,12H2,1H3
InChIKeyVUIFMWFPQOKASV-UHFFFAOYSA-N
XLogP2.23
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate;N-isoquinolin-1-yl-2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetamide;2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetic acid;4-(piperidin-4-ylamino)chromen-2-one
CID 158891540
4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one
CID 145101478
6-chloro-7-methyl-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one
CID 20817848
6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one
CID 10003619
methyl 2-[4-(2-methoxyanilino)piperidin-1-yl]acetate
CID 71857529
4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]amino]-6-methoxychromen-2-one
CID 10249946
6-chloro-4-[[1-(3-phenylpropyl)piperidin-4-yl]amino]chromen-2-one
CID 11837127
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-methoxy-4-[[1-[(7-methylnaphthalen-2-yl)methyl]piperidin-4-yl]amino]chromen-2-one;2,2,2-trifluoroacetic acid
CID 22348178
ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate
CID 46882832
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
6-chloro-4-[[1-[(3,4-dihydroxyphenyl)methyl]piperidin-4-yl]amino]chromen-2-one
CID 87096405

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate (CID 121432996) is ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(Nc2cc(=O)oc3ccccc23)CC1.
What is the InChIKey of ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate?
The InChIKey is VUIFMWFPQOKASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-2-23-18(22)12-20-9-7-13(8-10-20)19-15-11-17(21)24-16-6-4-3-5-14(15)16/h3-6,11,13,19H,2,7-10,12H2,1H3.
What are the key properties of ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate?
ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate has a molecular weight of 330.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate is sourced from PubChem (CID 121432996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).