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

C20H29N3O3 — CID 91500641

IUPACtert-butyl 2-[[1-cyano-2-[6-(ethylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate
SMILESCCNc1ccc2c(c1)C(CC(C#N)NCC(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C20H29N3O3/c1-5-22-15-6-7-18-17(11-15)14(8-9-25-18)10-16(12-21)23-13-19(24)26-20(2,3)4/h6-7,11,14,16,22-23H,5,8-10,13H2,1-4H3
InChIKeyPYSKDTIMKBQKDF-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.20
Rot. Bonds7

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

tert-butyl 2-[[1-cyano-2-[6-(ethylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate (PubChem CID 91500641) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl 2-[[1-cyano-2-[6-(ethylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-cyano-2-[6-(ethylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate
PubChem CID91500641
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Nametert-butyl 2-[[1-cyano-2-[6-(ethylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate
SMILESCCNc1ccc2c(c1)C(CC(C#N)NCC(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C20H29N3O3/c1-5-22-15-6-7-18-17(11-15)14(8-9-25-18)10-16(12-21)23-13-19(24)26-20(2,3)4/h6-7,11,14,16,22-23H,5,8-10,13H2,1-4H3
InChIKeyPYSKDTIMKBQKDF-UHFFFAOYSA-N
XLogP3.20
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[1-cyano-2-[6-(propylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate
CID 91284604
4-(ethylamino)-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 105477435
tert-butyl N-(6-tert-butyl-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 58215859
tert-butyl N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 164592811
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
N-(4-ethyl-3,4-dihydro-2H-chromen-7-yl)acetamide
CID 22218129
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid
CID 113451184
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]-3,4-dihydro-2H-chromene-6-carboxylate
CID 168919146
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile
CID 43245373
N-methyl-2-(6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)acetamide
CID 82086564

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-cyano-2-[6-(ethylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[1-cyano-2-[6-(ethylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate (CID 91500641) is tert-butyl 2-[[1-cyano-2-[6-(ethylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[1-cyano-2-[6-(ethylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[1-cyano-2-[6-(ethylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate is CCNc1ccc2c(c1)C(CC(C#N)NCC(=O)OC(C)(C)C)CCO2.
What is the InChIKey of tert-butyl 2-[[1-cyano-2-[6-(ethylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate?
The InChIKey is PYSKDTIMKBQKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-5-22-15-6-7-18-17(11-15)14(8-9-25-18)10-16(12-21)23-13-19(24)26-20(2,3)4/h6-7,11,14,16,22-23H,5,8-10,13H2,1-4H3.
What are the key properties of tert-butyl 2-[[1-cyano-2-[6-(ethylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate?
tert-butyl 2-[[1-cyano-2-[6-(ethylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate has a molecular weight of 359.47 g/mol, XLogP of 3.20, 7 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-(ethylamino)-3,4-dihydro-2H-chromen-4-yl]ethyl]amino]acetate is sourced from PubChem (CID 91500641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).