ethyl N-[4-[(2-methylpropylamino)methyl]-2-oxochromen-7-yl]carbamate

C17H22N2O4 — CID 9117275

IUPACethyl N-[4-[(2-methylpropylamino)methyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CNCC(C)C)cc(=O)oc2c1
InChIInChI=1S/C17H22N2O4/c1-4-22-17(21)19-13-5-6-14-12(10-18-9-11(2)3)7-16(20)23-15(14)8-13/h5-8,11,18H,4,9-10H2,1-3H3,(H,19,21)
InChIKeyDOJHAOJOUKBKKO-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.11
Rot. Bonds6

About ethyl N-[4-[(2-methylpropylamino)methyl]-2-oxochromen-7-yl]carbamate

ethyl N-[4-[(2-methylpropylamino)methyl]-2-oxochromen-7-yl]carbamate (PubChem CID 9117275) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl N-[4-[(2-methylpropylamino)methyl]-2-oxochromen-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(2-methylpropylamino)methyl]-2-oxochromen-7-yl]carbamate
PubChem CID9117275
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nameethyl N-[4-[(2-methylpropylamino)methyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CNCC(C)C)cc(=O)oc2c1
InChIInChI=1S/C17H22N2O4/c1-4-22-17(21)19-13-5-6-14-12(10-18-9-11(2)3)7-16(20)23-15(14)8-13/h5-8,11,18H,4,9-10H2,1-3H3,(H,19,21)
InChIKeyDOJHAOJOUKBKKO-UHFFFAOYSA-N
XLogP3.11
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl N-[4-[(2-methylpropylamino)methyl]-2-oxochromen-7-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 7050
CID 7050
CID 6867
CID 6867
CID 122042
CID 122042
CID 88598
CID 88598
CID 688125
CID 688125
CID 120014
CID 120014
CID 688937
CID 688937
CID 72817
CID 72817
CID 94523
CID 94523
CID 96929
CID 96929
CID 724184
CID 724184
CID 93302
CID 93302

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(2-methylpropylamino)methyl]-2-oxochromen-7-yl]carbamate?
The IUPAC name of ethyl N-[4-[(2-methylpropylamino)methyl]-2-oxochromen-7-yl]carbamate (CID 9117275) is ethyl N-[4-[(2-methylpropylamino)methyl]-2-oxochromen-7-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[(2-methylpropylamino)methyl]-2-oxochromen-7-yl]carbamate?
The canonical SMILES for ethyl N-[4-[(2-methylpropylamino)methyl]-2-oxochromen-7-yl]carbamate is CCOC(=O)Nc1ccc2c(CNCC(C)C)cc(=O)oc2c1.
What is the InChIKey of ethyl N-[4-[(2-methylpropylamino)methyl]-2-oxochromen-7-yl]carbamate?
The InChIKey is DOJHAOJOUKBKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-4-22-17(21)19-13-5-6-14-12(10-18-9-11(2)3)7-16(20)23-15(14)8-13/h5-8,11,18H,4,9-10H2,1-3H3,(H,19,21).
What are the key properties of ethyl N-[4-[(2-methylpropylamino)methyl]-2-oxochromen-7-yl]carbamate?
ethyl N-[4-[(2-methylpropylamino)methyl]-2-oxochromen-7-yl]carbamate has a molecular weight of 318.37 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(2-methylpropylamino)methyl]-2-oxochromen-7-yl]carbamate is sourced from PubChem (CID 9117275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).