2-[(3S)-5-(4-bromophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane

C24H30BrN5O2 — CID 144546666

About 2-[(3S)-5-(4-bromophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane

2-[(3S)-5-(4-bromophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane (PubChem CID 144546666) has the molecular formula C24H30BrN5O2 and a molecular weight of 500.44 g/mol. Its IUPAC name is 2-[(3S)-5-(4-bromophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane.

Molecular Properties

• Compound Name: 2-[(3S)-5-(4-bromophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane
• PubChem CID: 144546666
• Molecular Formula: C24H30BrN5O2
• Molecular Weight: 500.44 g/mol
• Exact Mass: 499.16
• IUPAC Name: 2-[(3S)-5-(4-bromophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane
• SMILES: CC.[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCC)N=C(c2ccc(Br)cc2)c2cc(OC)ccc21
• InChI: InChI=1S/C22H24BrN5O2.C2H6/c1-4-26-20(29)12-18-22(25)28(13(2)24)19-10-9-16(30-3)11-17(19)21(27-18)14-5-7-15(23)8-6-14;1-2/h5-11,18,24-25H,4,12H2,1-3H3,(H,26,29);1-2H3/b24-13+,25-22+;/t18-;/m0./s1
• InChIKey: NEHKRWUYHIIMGK-QVAREWDUSA-N
• XLogP: 5.01
• TPSA: 101.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.44
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5-(4-bromophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane?

The IUPAC name of 2-[(3S)-5-(4-bromophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane (CID 144546666) is 2-[(3S)-5-(4-bromophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane.

What is the SMILES notation for 2-[(3S)-5-(4-bromophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane?

The canonical SMILES for 2-[(3S)-5-(4-bromophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane is CC.[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCC)N=C(c2ccc(Br)cc2)c2cc(OC)ccc21.

What is the InChIKey of 2-[(3S)-5-(4-bromophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane?

The InChIKey is NEHKRWUYHIIMGK-QVAREWDUSA-N. The full InChI is InChI=1S/C22H24BrN5O2.C2H6/c1-4-26-20(29)12-18-22(25)28(13(2)24)19-10-9-16(30-3)11-17(19)21(27-18)14-5-7-15(23)8-6-14;1-2/h5-11,18,24-25H,4,12H2,1-3H3,(H,26,29);1-2H3/b24-13+,25-22+;/t18-;/m0./s1.

What are the key properties of 2-[(3S)-5-(4-bromophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane?

2-[(3S)-5-(4-bromophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane has a molecular weight of 500.44 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-5-(4-bromophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane is sourced from PubChem (CID 144546666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).