4-[[(Z)-N'-(1,2-dimethyl-7-oxo-4-propan-2-yl-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-ethoxy-N-(1-ethylpiperidin-4-yl)benzamide

C28H43N7O3 — CID 25005292

About 4-[[(Z)-N'-(1,2-dimethyl-7-oxo-4-propan-2-yl-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-ethoxy-N-(1-ethylpiperidin-4-yl)benzamide

4-[[(Z)-N'-(1,2-dimethyl-7-oxo-4-propan-2-yl-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-ethoxy-N-(1-ethylpiperidin-4-yl)benzamide (PubChem CID 25005292) has the molecular formula C28H43N7O3 and a molecular weight of 525.70 g/mol. Its IUPAC name is 4-[[(Z)-N'-(1,2-dimethyl-7-oxo-4-propan-2-yl-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-ethoxy-N-(1-ethylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[(Z)-N'-(1,2-dimethyl-7-oxo-4-propan-2-yl-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-ethoxy-N-(1-ethylpiperidin-4-yl)benzamide
• PubChem CID: 25005292
• Molecular Formula: C28H43N7O3
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.34
• IUPAC Name: 4-[[(Z)-N'-(1,2-dimethyl-7-oxo-4-propan-2-yl-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-ethoxy-N-(1-ethylpiperidin-4-yl)benzamide
• SMILES: C=N/C(=N\C1=C(C)N(C)C(=O)CCN1C(C)C)Nc1ccc(C(=O)NC2CCN(CC)CC2)cc1OCC
• InChI: InChI=1S/C28H43N7O3/c1-8-34-15-12-22(13-16-34)30-27(37)21-10-11-23(24(18-21)38-9-2)31-28(29-6)32-26-20(5)33(7)25(36)14-17-35(26)19(3)4/h10-11,18-19,22H,6,8-9,12-17H2,1-5,7H3,(H,30,37)(H,31,32)
• InChIKey: NCSSFMOFQVPKKU-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 101.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 4-[[(Z)-N'-(1,2-dimethyl-7-oxo-4-propan-2-yl-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-ethoxy-N-(1-ethylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[[(Z)-N'-(1,2-dimethyl-7-oxo-4-propan-2-yl-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-ethoxy-N-(1-ethylpiperidin-4-yl)benzamide (CID 25005292) is 4-[[(Z)-N'-(1,2-dimethyl-7-oxo-4-propan-2-yl-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-ethoxy-N-(1-ethylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[[(Z)-N'-(1,2-dimethyl-7-oxo-4-propan-2-yl-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-ethoxy-N-(1-ethylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[[(Z)-N'-(1,2-dimethyl-7-oxo-4-propan-2-yl-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-ethoxy-N-(1-ethylpiperidin-4-yl)benzamide is C=N/C(=N\C1=C(C)N(C)C(=O)CCN1C(C)C)Nc1ccc(C(=O)NC2CCN(CC)CC2)cc1OCC.

What is the InChIKey of 4-[[(Z)-N'-(1,2-dimethyl-7-oxo-4-propan-2-yl-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-ethoxy-N-(1-ethylpiperidin-4-yl)benzamide?

The InChIKey is NCSSFMOFQVPKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N7O3/c1-8-34-15-12-22(13-16-34)30-27(37)21-10-11-23(24(18-21)38-9-2)31-28(29-6)32-26-20(5)33(7)25(36)14-17-35(26)19(3)4/h10-11,18-19,22H,6,8-9,12-17H2,1-5,7H3,(H,30,37)(H,31,32).

What are the key properties of 4-[[(Z)-N'-(1,2-dimethyl-7-oxo-4-propan-2-yl-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-ethoxy-N-(1-ethylpiperidin-4-yl)benzamide?

4-[[(Z)-N'-(1,2-dimethyl-7-oxo-4-propan-2-yl-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-ethoxy-N-(1-ethylpiperidin-4-yl)benzamide has a molecular weight of 525.70 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(Z)-N'-(1,2-dimethyl-7-oxo-4-propan-2-yl-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-ethoxy-N-(1-ethylpiperidin-4-yl)benzamide is sourced from PubChem (CID 25005292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).