4-amino-5-chloro-N-[[2-ethyl-3-[(oxan-4-ylamino)methyl]cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

C21H30ClN3O3 — CID 122491424

IUPAC4-amino-5-chloro-N-[[2-ethyl-3-[(oxan-4-ylamino)methyl]cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCCC1C(CNC(=O)c2cc(Cl)c(N)c3c2OCC3)C1CNC1CCOCC1
InChIInChI=1S/C21H30ClN3O3/c1-2-13-16(10-24-12-3-6-27-7-4-12)17(13)11-25-21(26)15-9-18(22)19(23)14-5-8-28-20(14)15/h9,12-13,16-17,24H,2-8,10-11,23H2,1H3,(H,25,26)
InChIKeyHDYBGOSJJZIYDP-UHFFFAOYSA-N
MW407.94 g/mol
LogP2.63
Rot. Bonds7

About 4-amino-5-chloro-N-[[2-ethyl-3-[(oxan-4-ylamino)methyl]cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

4-amino-5-chloro-N-[[2-ethyl-3-[(oxan-4-ylamino)methyl]cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 122491424) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[[2-ethyl-3-[(oxan-4-ylamino)methyl]cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-[[2-ethyl-3-[(oxan-4-ylamino)methyl]cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID122491424
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC Name4-amino-5-chloro-N-[[2-ethyl-3-[(oxan-4-ylamino)methyl]cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCCC1C(CNC(=O)c2cc(Cl)c(N)c3c2OCC3)C1CNC1CCOCC1
InChIInChI=1S/C21H30ClN3O3/c1-2-13-16(10-24-12-3-6-27-7-4-12)17(13)11-25-21(26)15-9-18(22)19(23)14-5-8-28-20(14)15/h9,12-13,16-17,24H,2-8,10-11,23H2,1H3,(H,25,26)
InChIKeyHDYBGOSJJZIYDP-UHFFFAOYSA-N
XLogP2.63
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[[2-ethyl-3-[(oxan-4-ylamino)methyl]cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of 4-amino-5-chloro-N-[[2-ethyl-3-[(oxan-4-ylamino)methyl]cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 122491424) is 4-amino-5-chloro-N-[[2-ethyl-3-[(oxan-4-ylamino)methyl]cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for 4-amino-5-chloro-N-[[2-ethyl-3-[(oxan-4-ylamino)methyl]cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for 4-amino-5-chloro-N-[[2-ethyl-3-[(oxan-4-ylamino)methyl]cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide is CCC1C(CNC(=O)c2cc(Cl)c(N)c3c2OCC3)C1CNC1CCOCC1.
What is the InChIKey of 4-amino-5-chloro-N-[[2-ethyl-3-[(oxan-4-ylamino)methyl]cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is HDYBGOSJJZIYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O3/c1-2-13-16(10-24-12-3-6-27-7-4-12)17(13)11-25-21(26)15-9-18(22)19(23)14-5-8-28-20(14)15/h9,12-13,16-17,24H,2-8,10-11,23H2,1H3,(H,25,26).
What are the key properties of 4-amino-5-chloro-N-[[2-ethyl-3-[(oxan-4-ylamino)methyl]cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
4-amino-5-chloro-N-[[2-ethyl-3-[(oxan-4-ylamino)methyl]cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 407.94 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[[2-ethyl-3-[(oxan-4-ylamino)methyl]cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 122491424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).