4-amino-N-[(1S)-5-formyl-2,3-dihydro-1H-inden-1-yl]-2,3-bis(methylimino)pent-4-enamide

C17H20N4O2 — CID 143341954

IUPAC4-amino-N-[(1S)-5-formyl-2,3-dihydro-1H-inden-1-yl]-2,3-bis(methylimino)pent-4-enamide
SMILESC=C(N)C(=N\C)/C(=N\C)C(=O)N[C@H]1CCc2cc(C=O)ccc21
InChIInChI=1S/C17H20N4O2/c1-10(18)15(19-2)16(20-3)17(23)21-14-7-5-12-8-11(9-22)4-6-13(12)14/h4,6,8-9,14H,1,5,7,18H2,2-3H3,(H,21,23)/b19-15+,20-16+/t14-/m0/s1
InChIKeyAPTKLRZKPYOMTF-XYFLCTGDSA-N
MW312.37 g/mol
LogP1.22
Rot. Bonds5

About 4-amino-N-[(1S)-5-formyl-2,3-dihydro-1H-inden-1-yl]-2,3-bis(methylimino)pent-4-enamide

4-amino-N-[(1S)-5-formyl-2,3-dihydro-1H-inden-1-yl]-2,3-bis(methylimino)pent-4-enamide (PubChem CID 143341954) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-amino-N-[(1S)-5-formyl-2,3-dihydro-1H-inden-1-yl]-2,3-bis(methylimino)pent-4-enamide.

Molecular Properties

Compound Name4-amino-N-[(1S)-5-formyl-2,3-dihydro-1H-inden-1-yl]-2,3-bis(methylimino)pent-4-enamide
PubChem CID143341954
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name4-amino-N-[(1S)-5-formyl-2,3-dihydro-1H-inden-1-yl]-2,3-bis(methylimino)pent-4-enamide
SMILESC=C(N)C(=N\C)/C(=N\C)C(=O)N[C@H]1CCc2cc(C=O)ccc21
InChIInChI=1S/C17H20N4O2/c1-10(18)15(19-2)16(20-3)17(23)21-14-7-5-12-8-11(9-22)4-6-13(12)14/h4,6,8-9,14H,1,5,7,18H2,2-3H3,(H,21,23)/b19-15+,20-16+/t14-/m0/s1
InChIKeyAPTKLRZKPYOMTF-XYFLCTGDSA-N
XLogP1.22
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S)-5-formyl-2,3-dihydro-1H-inden-1-yl]-2,3-bis(methylimino)pent-4-enamide?
The IUPAC name of 4-amino-N-[(1S)-5-formyl-2,3-dihydro-1H-inden-1-yl]-2,3-bis(methylimino)pent-4-enamide (CID 143341954) is 4-amino-N-[(1S)-5-formyl-2,3-dihydro-1H-inden-1-yl]-2,3-bis(methylimino)pent-4-enamide.
What is the SMILES notation for 4-amino-N-[(1S)-5-formyl-2,3-dihydro-1H-inden-1-yl]-2,3-bis(methylimino)pent-4-enamide?
The canonical SMILES for 4-amino-N-[(1S)-5-formyl-2,3-dihydro-1H-inden-1-yl]-2,3-bis(methylimino)pent-4-enamide is C=C(N)C(=N\C)/C(=N\C)C(=O)N[C@H]1CCc2cc(C=O)ccc21.
What is the InChIKey of 4-amino-N-[(1S)-5-formyl-2,3-dihydro-1H-inden-1-yl]-2,3-bis(methylimino)pent-4-enamide?
The InChIKey is APTKLRZKPYOMTF-XYFLCTGDSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-10(18)15(19-2)16(20-3)17(23)21-14-7-5-12-8-11(9-22)4-6-13(12)14/h4,6,8-9,14H,1,5,7,18H2,2-3H3,(H,21,23)/b19-15+,20-16+/t14-/m0/s1.
What are the key properties of 4-amino-N-[(1S)-5-formyl-2,3-dihydro-1H-inden-1-yl]-2,3-bis(methylimino)pent-4-enamide?
4-amino-N-[(1S)-5-formyl-2,3-dihydro-1H-inden-1-yl]-2,3-bis(methylimino)pent-4-enamide has a molecular weight of 312.37 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S)-5-formyl-2,3-dihydro-1H-inden-1-yl]-2,3-bis(methylimino)pent-4-enamide is sourced from PubChem (CID 143341954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).