ethyl N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate

C21H24N4O5 — CID 19162728

IUPACethyl N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
SMILESCCOC(=O)N/N=C1\CCCc2oc(C(=O)NNC(=O)Cc3ccccc3)c(C)c21
InChIInChI=1S/C21H24N4O5/c1-3-29-21(28)25-22-15-10-7-11-16-18(15)13(2)19(30-16)20(27)24-23-17(26)12-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,25,28)/b22-15+
InChIKeyRRCQONIUTHHWDP-PXLXIMEGSA-N
MW412.45 g/mol
LogP2.38
Rot. Bonds5

About ethyl N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate

ethyl N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate (PubChem CID 19162728) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is ethyl N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
PubChem CID19162728
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Nameethyl N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
SMILESCCOC(=O)N/N=C1\CCCc2oc(C(=O)NNC(=O)Cc3ccccc3)c(C)c21
InChIInChI=1S/C21H24N4O5/c1-3-29-21(28)25-22-15-10-7-11-16-18(15)13(2)19(30-16)20(27)24-23-17(26)12-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,25,28)/b22-15+
InChIKeyRRCQONIUTHHWDP-PXLXIMEGSA-N
XLogP2.38
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(E)-[3-methyl-2-(2-phenylethylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162671
N-[(E)-[2-[(furan-2-carbonylamino)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-phenylacetamide
CID 19160042
4-methoxy-N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19158197
4-chloro-N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155845
ethyl N-[(E)-(2-carbamoyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]carbamate
CID 19162666
ethyl N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162724
methyl 2-[[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19159998
N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-phenoxyacetamide
CID 19160195
(4E)-N-(furan-2-ylmethyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159997
2-hydroxy-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19163233
N-[(E)-[3-methyl-2-(morpholine-4-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-phenylacetamide
CID 19159984
(4E)-N-(2,5-dimethylphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159971

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate?
The IUPAC name of ethyl N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate (CID 19162728) is ethyl N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate.
What is the SMILES notation for ethyl N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate?
The canonical SMILES for ethyl N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate is CCOC(=O)N/N=C1\CCCc2oc(C(=O)NNC(=O)Cc3ccccc3)c(C)c21.
What is the InChIKey of ethyl N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate?
The InChIKey is RRCQONIUTHHWDP-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-3-29-21(28)25-22-15-10-7-11-16-18(15)13(2)19(30-16)20(27)24-23-17(26)12-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,25,28)/b22-15+.
What are the key properties of ethyl N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate?
ethyl N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate has a molecular weight of 412.45 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate is sourced from PubChem (CID 19162728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).