ethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate

C25H31N3O4 — CID 18427909

IUPACethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
SMILESCCCC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)OCC)O3)cc1
InChIInChI=1S/C25H31N3O4/c1-3-5-14-27-24(26)17-6-8-18(9-7-17)25(30)28-20-11-13-22-19(15-20)10-12-21(32-22)16-23(29)31-4-2/h6-9,11,13,15,21H,3-5,10,12,14,16H2,1-2H3,(H2,26,27)(H,28,30)
InChIKeyNHNJAJLTPJVHMZ-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.09
Rot. Bonds9

About ethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate

ethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate (PubChem CID 18427909) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is ethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
PubChem CID18427909
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Nameethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
SMILESCCCC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)OCC)O3)cc1
InChIInChI=1S/C25H31N3O4/c1-3-5-14-27-24(26)17-6-8-18(9-7-17)25(30)28-20-11-13-22-19(15-20)10-12-21(32-22)16-23(29)31-4-2/h6-9,11,13,15,21H,3-5,10,12,14,16H2,1-2H3,(H2,26,27)(H,28,30)
InChIKeyNHNJAJLTPJVHMZ-UHFFFAOYSA-N
XLogP4.09
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate?
The IUPAC name of ethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate (CID 18427909) is ethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate is CCCC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)OCC)O3)cc1.
What is the InChIKey of ethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate?
The InChIKey is NHNJAJLTPJVHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-3-5-14-27-24(26)17-6-8-18(9-7-17)25(30)28-20-11-13-22-19(15-20)10-12-21(32-22)16-23(29)31-4-2/h6-9,11,13,15,21H,3-5,10,12,14,16H2,1-2H3,(H2,26,27)(H,28,30).
What are the key properties of ethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate?
ethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate has a molecular weight of 437.54 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate is sourced from PubChem (CID 18427909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).