ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate

C21H23N3O4 — CID 10619829

IUPACethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)OCC)O3)cc1
InChIInChI=1S/C21H23N3O4/c1-2-27-19(25)12-17-9-7-15-11-16(8-10-18(15)28-17)24-21(26)14-5-3-13(4-6-14)20(22)23/h3-6,8,10-11,17H,2,7,9,12H2,1H3,(H3,22,23)(H,24,26)
InChIKeyJQLSHBZNJIJYPF-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.87
Rot. Bonds6

About ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate

ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate (PubChem CID 10619829) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate
PubChem CID10619829
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Nameethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)OCC)O3)cc1
InChIInChI=1S/C21H23N3O4/c1-2-27-19(25)12-17-9-7-15-11-16(8-10-18(15)28-17)24-21(26)14-5-3-13(4-6-14)20(22)23/h3-6,8,10-11,17H,2,7,9,12H2,1H3,(H3,22,23)(H,24,26)
InChIKeyJQLSHBZNJIJYPF-UHFFFAOYSA-N
XLogP2.87
TPSA114.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate?
The IUPAC name of ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate (CID 10619829) is ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate is [H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)OCC)O3)cc1.
What is the InChIKey of ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate?
The InChIKey is JQLSHBZNJIJYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-2-27-19(25)12-17-9-7-15-11-16(8-10-18(15)28-17)24-21(26)14-5-3-13(4-6-14)20(22)23/h3-6,8,10-11,17H,2,7,9,12H2,1H3,(H3,22,23)(H,24,26).
What are the key properties of ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate?
ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate has a molecular weight of 381.43 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate is sourced from PubChem (CID 10619829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).