tert-butyl 2-[[1-cyano-2-[6-(propylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate

C21H31N3O3 — CID 91284604

IUPACtert-butyl 2-[[1-cyano-2-[6-(propylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate
SMILESCCCNc1ccc2c(c1)C(CC(C#N)NCC(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C21H31N3O3/c1-5-9-23-16-6-7-19-18(12-16)15(8-10-26-19)11-17(13-22)24-14-20(25)27-21(2,3)4/h6-7,12,15,17,23-24H,5,8-11,14H2,1-4H3
InChIKeyHMRURFNMHLSRFY-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.59
Rot. Bonds8

About tert-butyl 2-[[1-cyano-2-[6-(propylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate

tert-butyl 2-[[1-cyano-2-[6-(propylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate (PubChem CID 91284604) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is tert-butyl 2-[[1-cyano-2-[6-(propylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-cyano-2-[6-(propylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate
PubChem CID91284604
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Nametert-butyl 2-[[1-cyano-2-[6-(propylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate
SMILESCCCNc1ccc2c(c1)C(CC(C#N)NCC(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C21H31N3O3/c1-5-9-23-16-6-7-19-18(12-16)15(8-10-26-19)11-17(13-22)24-14-20(25)27-21(2,3)4/h6-7,12,15,17,23-24H,5,8-11,14H2,1-4H3
InChIKeyHMRURFNMHLSRFY-UHFFFAOYSA-N
XLogP3.59
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[1-cyano-2-[6-(propylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate 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

tert-butyl 2-[[1-cyano-2-[6-(ethylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate
CID 91500641
1-(3,4-dihydro-2H-chromen-4-yl)-N-propylbutan-2-amine
CID 113451314
tert-butyl N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 164592811
tert-butyl N-(6-tert-butyl-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 58215859
tert-butyl 2-(1-cyclopropylbutan-2-ylamino)acetate
CID 63996725
tert-butyl N-(6-iodo-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 70330503
4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile
CID 67574974
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate
CID 43377888
1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-propylurea
CID 110750885
4-(ethylamino)-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 105477435
tert-butyl (3R)-3-[(1-cyanopropylamino)methyl]hexanoate
CID 172719405
N-butyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 15482224

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-cyano-2-[6-(propylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[1-cyano-2-[6-(propylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate (CID 91284604) is tert-butyl 2-[[1-cyano-2-[6-(propylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[1-cyano-2-[6-(propylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[1-cyano-2-[6-(propylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate is CCCNc1ccc2c(c1)C(CC(C#N)NCC(=O)OC(C)(C)C)CCO2.
What is the InChIKey of tert-butyl 2-[[1-cyano-2-[6-(propylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate?
The InChIKey is HMRURFNMHLSRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-5-9-23-16-6-7-19-18(12-16)15(8-10-26-19)11-17(13-22)24-14-20(25)27-21(2,3)4/h6-7,12,15,17,23-24H,5,8-11,14H2,1-4H3.
What are the key properties of tert-butyl 2-[[1-cyano-2-[6-(propylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate?
tert-butyl 2-[[1-cyano-2-[6-(propylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate has a molecular weight of 373.50 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-cyano-2-[6-(propylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate is sourced from PubChem (CID 91284604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).