3,5-dichloro-N-[(2E,3R)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]pentyl]-N-methylbenzamide

C30H37Cl4N5O3 — CID 91580411

About 3,5-dichloro-N-[(2E,3R)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]pentyl]-N-methylbenzamide

3,5-dichloro-N-[(2E,3R)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]pentyl]-N-methylbenzamide (PubChem CID 91580411) has the molecular formula C30H37Cl4N5O3 and a molecular weight of 657.47 g/mol. Its IUPAC name is 3,5-dichloro-N-[(2E,3R)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]pentyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[(2E,3R)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]pentyl]-N-methylbenzamide
• PubChem CID: 91580411
• Molecular Formula: C30H37Cl4N5O3
• Molecular Weight: 657.47 g/mol
• Exact Mass: 655.17
• IUPAC Name: 3,5-dichloro-N-[(2E,3R)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]pentyl]-N-methylbenzamide
• SMILES: CO/N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(C)C2=O)CC1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C30H37Cl4N5O3/c1-36-10-4-11-39(30(36)41)24-7-12-38(13-8-24)14-9-25(20-5-6-26(33)27(34)17-20)28(35-42-3)19-37(2)29(40)21-15-22(31)18-23(32)16-21/h5-6,15-18,24-25H,4,7-14,19H2,1-3H3/b35-28-/t25-/m1/s1
• InChIKey: CWMJXUYOMKBSDT-KLIQBFEHSA-N
• XLogP: 6.77
• TPSA: 68.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.47
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 3,5-dichloro-N-[(2E,3R)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]pentyl]-N-methylbenzamide?

The IUPAC name of 3,5-dichloro-N-[(2E,3R)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]pentyl]-N-methylbenzamide (CID 91580411) is 3,5-dichloro-N-[(2E,3R)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]pentyl]-N-methylbenzamide.

What is the SMILES notation for 3,5-dichloro-N-[(2E,3R)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]pentyl]-N-methylbenzamide?

The canonical SMILES for 3,5-dichloro-N-[(2E,3R)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]pentyl]-N-methylbenzamide is CO/N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(C)C2=O)CC1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3,5-dichloro-N-[(2E,3R)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]pentyl]-N-methylbenzamide?

The InChIKey is CWMJXUYOMKBSDT-KLIQBFEHSA-N. The full InChI is InChI=1S/C30H37Cl4N5O3/c1-36-10-4-11-39(30(36)41)24-7-12-38(13-8-24)14-9-25(20-5-6-26(33)27(34)17-20)28(35-42-3)19-37(2)29(40)21-15-22(31)18-23(32)16-21/h5-6,15-18,24-25H,4,7-14,19H2,1-3H3/b35-28-/t25-/m1/s1.

What are the key properties of 3,5-dichloro-N-[(2E,3R)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]pentyl]-N-methylbenzamide?

3,5-dichloro-N-[(2E,3R)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]pentyl]-N-methylbenzamide has a molecular weight of 657.47 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[(2E,3R)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]pentyl]-N-methylbenzamide is sourced from PubChem (CID 91580411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).