1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1,4-diazepan-2-one

C25H33N5O2 — CID 137432706

About 1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1,4-diazepan-2-one

1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1,4-diazepan-2-one (PubChem CID 137432706) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: 1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1,4-diazepan-2-one
• PubChem CID: 137432706
• Molecular Formula: C25H33N5O2
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.26
• IUPAC Name: 1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1,4-diazepan-2-one
• SMILES: [H]/N=C/C(=C\N)c1ccc(N2CCCN(CCN(C)C)C(c3cccc(OC)c3)C2=O)cc1
• InChI: InChI=1S/C25H33N5O2/c1-28(2)14-15-29-12-5-13-30(22-10-8-19(9-11-22)21(17-26)18-27)25(31)24(29)20-6-4-7-23(16-20)32-3/h4,6-11,16-18,24,26H,5,12-15,27H2,1-3H3/b21-18+,26-17+
• InChIKey: LDCNEDQAKHWYQP-SDACUORJSA-N
• XLogP: 2.99
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1,4-diazepan-2-one?

The IUPAC name of 1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1,4-diazepan-2-one (CID 137432706) is 1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1,4-diazepan-2-one.

What is the SMILES notation for 1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1,4-diazepan-2-one?

The canonical SMILES for 1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1,4-diazepan-2-one is [H]/N=C/C(=C\N)c1ccc(N2CCCN(CCN(C)C)C(c3cccc(OC)c3)C2=O)cc1.

What is the InChIKey of 1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1,4-diazepan-2-one?

The InChIKey is LDCNEDQAKHWYQP-SDACUORJSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-28(2)14-15-29-12-5-13-30(22-10-8-19(9-11-22)21(17-26)18-27)25(31)24(29)20-6-4-7-23(16-20)32-3/h4,6-11,16-18,24,26H,5,12-15,27H2,1-3H3/b21-18+,26-17+.

What are the key properties of 1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1,4-diazepan-2-one?

1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1,4-diazepan-2-one has a molecular weight of 435.57 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1,4-diazepan-2-one is sourced from PubChem (CID 137432706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).