5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluorobutan-2-ylidene)amino]-ethylamino]acetyl]-1,4-diazepan-1-yl]-4-methoxybenzaldehyde;ethane

C23H33Cl2F3N4O3 — CID 143061800

About 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluorobutan-2-ylidene)amino]-ethylamino]acetyl]-1,4-diazepan-1-yl]-4-methoxybenzaldehyde;ethane

5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluorobutan-2-ylidene)amino]-ethylamino]acetyl]-1,4-diazepan-1-yl]-4-methoxybenzaldehyde;ethane (PubChem CID 143061800) has the molecular formula C23H33Cl2F3N4O3 and a molecular weight of 541.44 g/mol. Its IUPAC name is 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluorobutan-2-ylidene)amino]-ethylamino]acetyl]-1,4-diazepan-1-yl]-4-methoxybenzaldehyde;ethane.

Molecular Properties

• Compound Name: 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluorobutan-2-ylidene)amino]-ethylamino]acetyl]-1,4-diazepan-1-yl]-4-methoxybenzaldehyde;ethane
• PubChem CID: 143061800
• Molecular Formula: C23H33Cl2F3N4O3
• Molecular Weight: 541.44 g/mol
• Exact Mass: 540.19
• IUPAC Name: 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluorobutan-2-ylidene)amino]-ethylamino]acetyl]-1,4-diazepan-1-yl]-4-methoxybenzaldehyde;ethane
• SMILES: CC.CCN(CC(=O)N1CCCN(c2cc(OC)c(Cl)cc2C=O)CC1)/N=C(\C(C)Cl)C(F)(F)F
• InChI: InChI=1S/C21H27Cl2F3N4O3.C2H6/c1-4-30(27-20(14(2)22)21(24,25)26)12-19(32)29-7-5-6-28(8-9-29)17-11-18(33-3)16(23)10-15(17)13-31;1-2/h10-11,13-14H,4-9,12H2,1-3H3;1-2H3/b27-20+
• InChIKey: LYWCCEJJVDGKCB-PQAWYCKWSA-N
• XLogP: 5.09
• TPSA: 65.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.44
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluorobutan-2-ylidene)amino]-ethylamino]acetyl]-1,4-diazepan-1-yl]-4-methoxybenzaldehyde;ethane?

The IUPAC name of 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluorobutan-2-ylidene)amino]-ethylamino]acetyl]-1,4-diazepan-1-yl]-4-methoxybenzaldehyde;ethane (CID 143061800) is 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluorobutan-2-ylidene)amino]-ethylamino]acetyl]-1,4-diazepan-1-yl]-4-methoxybenzaldehyde;ethane.

What is the SMILES notation for 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluorobutan-2-ylidene)amino]-ethylamino]acetyl]-1,4-diazepan-1-yl]-4-methoxybenzaldehyde;ethane?

The canonical SMILES for 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluorobutan-2-ylidene)amino]-ethylamino]acetyl]-1,4-diazepan-1-yl]-4-methoxybenzaldehyde;ethane is CC.CCN(CC(=O)N1CCCN(c2cc(OC)c(Cl)cc2C=O)CC1)/N=C(\C(C)Cl)C(F)(F)F.

What is the InChIKey of 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluorobutan-2-ylidene)amino]-ethylamino]acetyl]-1,4-diazepan-1-yl]-4-methoxybenzaldehyde;ethane?

The InChIKey is LYWCCEJJVDGKCB-PQAWYCKWSA-N. The full InChI is InChI=1S/C21H27Cl2F3N4O3.C2H6/c1-4-30(27-20(14(2)22)21(24,25)26)12-19(32)29-7-5-6-28(8-9-29)17-11-18(33-3)16(23)10-15(17)13-31;1-2/h10-11,13-14H,4-9,12H2,1-3H3;1-2H3/b27-20+;.

What are the key properties of 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluorobutan-2-ylidene)amino]-ethylamino]acetyl]-1,4-diazepan-1-yl]-4-methoxybenzaldehyde;ethane?

5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluorobutan-2-ylidene)amino]-ethylamino]acetyl]-1,4-diazepan-1-yl]-4-methoxybenzaldehyde;ethane has a molecular weight of 541.44 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluorobutan-2-ylidene)amino]-ethylamino]acetyl]-1,4-diazepan-1-yl]-4-methoxybenzaldehyde;ethane is sourced from PubChem (CID 143061800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).