(E)-1-chloroprop-1-en-1-amine;2-methoxy-N-[(5-phenyl-1,4,6,7-tetrahydroindazol-5-yl)methyl]benzamide;(Z)-prop-1-en-1-amine

C28H36ClN5O2 — CID 143131397

About (E)-1-chloroprop-1-en-1-amine;2-methoxy-N-[(5-phenyl-1,4,6,7-tetrahydroindazol-5-yl)methyl]benzamide;(Z)-prop-1-en-1-amine

(E)-1-chloroprop-1-en-1-amine;2-methoxy-N-[(5-phenyl-1,4,6,7-tetrahydroindazol-5-yl)methyl]benzamide;(Z)-prop-1-en-1-amine (PubChem CID 143131397) has the molecular formula C28H36ClN5O2 and a molecular weight of 510.08 g/mol. Its IUPAC name is (E)-1-chloroprop-1-en-1-amine;2-methoxy-N-[(5-phenyl-1,4,6,7-tetrahydroindazol-5-yl)methyl]benzamide;(Z)-prop-1-en-1-amine.

Molecular Properties

• Compound Name: (E)-1-chloroprop-1-en-1-amine;2-methoxy-N-[(5-phenyl-1,4,6,7-tetrahydroindazol-5-yl)methyl]benzamide;(Z)-prop-1-en-1-amine
• PubChem CID: 143131397
• Molecular Formula: C28H36ClN5O2
• Molecular Weight: 510.08 g/mol
• Exact Mass: 509.26
• IUPAC Name: (E)-1-chloroprop-1-en-1-amine;2-methoxy-N-[(5-phenyl-1,4,6,7-tetrahydroindazol-5-yl)methyl]benzamide;(Z)-prop-1-en-1-amine
• SMILES: C/C=C(\N)Cl.C/C=C\N.COc1ccccc1C(=O)NCC1(c2ccccc2)CCc2[nH]ncc2C1
• InChI: InChI=1S/C22H23N3O2.C3H6ClN.C3H7N/c1-27-20-10-6-5-9-18(20)21(26)23-15-22(17-7-3-2-4-8-17)12-11-19-16(13-22)14-24-25-19;1-2-3(4)5;1-2-3-4/h2-10,14H,11-13,15H2,1H3,(H,23,26)(H,24,25);2H,5H2,1H3;2-3H,4H2,1H3/b;2*3-2-
• InChIKey: XJUIMHQAQPTJIG-GTELMCBOSA-N
• XLogP: 4.80
• TPSA: 119.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.08
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-chloroprop-1-en-1-amine;2-methoxy-N-[(5-phenyl-1,4,6,7-tetrahydroindazol-5-yl)methyl]benzamide;(Z)-prop-1-en-1-amine?

The IUPAC name of (E)-1-chloroprop-1-en-1-amine;2-methoxy-N-[(5-phenyl-1,4,6,7-tetrahydroindazol-5-yl)methyl]benzamide;(Z)-prop-1-en-1-amine (CID 143131397) is (E)-1-chloroprop-1-en-1-amine;2-methoxy-N-[(5-phenyl-1,4,6,7-tetrahydroindazol-5-yl)methyl]benzamide;(Z)-prop-1-en-1-amine.

What is the SMILES notation for (E)-1-chloroprop-1-en-1-amine;2-methoxy-N-[(5-phenyl-1,4,6,7-tetrahydroindazol-5-yl)methyl]benzamide;(Z)-prop-1-en-1-amine?

The canonical SMILES for (E)-1-chloroprop-1-en-1-amine;2-methoxy-N-[(5-phenyl-1,4,6,7-tetrahydroindazol-5-yl)methyl]benzamide;(Z)-prop-1-en-1-amine is C/C=C(\N)Cl.C/C=C\N.COc1ccccc1C(=O)NCC1(c2ccccc2)CCc2[nH]ncc2C1.

What is the InChIKey of (E)-1-chloroprop-1-en-1-amine;2-methoxy-N-[(5-phenyl-1,4,6,7-tetrahydroindazol-5-yl)methyl]benzamide;(Z)-prop-1-en-1-amine?

The InChIKey is XJUIMHQAQPTJIG-GTELMCBOSA-N. The full InChI is InChI=1S/C22H23N3O2.C3H6ClN.C3H7N/c1-27-20-10-6-5-9-18(20)21(26)23-15-22(17-7-3-2-4-8-17)12-11-19-16(13-22)14-24-25-19;1-2-3(4)5;1-2-3-4/h2-10,14H,11-13,15H2,1H3,(H,23,26)(H,24,25);2H,5H2,1H3;2-3H,4H2,1H3/b;2*3-2-.

What are the key properties of (E)-1-chloroprop-1-en-1-amine;2-methoxy-N-[(5-phenyl-1,4,6,7-tetrahydroindazol-5-yl)methyl]benzamide;(Z)-prop-1-en-1-amine?

(E)-1-chloroprop-1-en-1-amine;2-methoxy-N-[(5-phenyl-1,4,6,7-tetrahydroindazol-5-yl)methyl]benzamide;(Z)-prop-1-en-1-amine has a molecular weight of 510.08 g/mol, XLogP of 4.80, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-chloroprop-1-en-1-amine;2-methoxy-N-[(5-phenyl-1,4,6,7-tetrahydroindazol-5-yl)methyl]benzamide;(Z)-prop-1-en-1-amine is sourced from PubChem (CID 143131397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).