N-[(2E)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-methoxyiminopentyl]-3,5-dichloro-N-methylbenzamide

C31H38Cl4N6O4 — CID 91014680

About N-[(2E)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-methoxyiminopentyl]-3,5-dichloro-N-methylbenzamide

N-[(2E)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-methoxyiminopentyl]-3,5-dichloro-N-methylbenzamide (PubChem CID 91014680) has the molecular formula C31H38Cl4N6O4 and a molecular weight of 700.50 g/mol. Its IUPAC name is N-[(2E)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-methoxyiminopentyl]-3,5-dichloro-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2E)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-methoxyiminopentyl]-3,5-dichloro-N-methylbenzamide
• PubChem CID: 91014680
• Molecular Formula: C31H38Cl4N6O4
• Molecular Weight: 700.50 g/mol
• Exact Mass: 698.17
• IUPAC Name: N-[(2E)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-methoxyiminopentyl]-3,5-dichloro-N-methylbenzamide
• SMILES: CO/N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCN(CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C31H38Cl4N6O4/c1-38(30(43)21-14-22(32)17-23(33)15-21)18-28(37-45-2)25(20-4-5-26(34)27(35)16-20)8-13-39-11-6-24(7-12-39)41-10-3-9-40(31(41)44)19-29(36)42/h4-5,14-17,24-25H,3,6-13,18-19H2,1-2H3,(H2,36,42)/b37-28-
• InChIKey: UZIMPODCTDOSBR-FSUXQIQLSA-N
• XLogP: 5.63
• TPSA: 111.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.50
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[(2E)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-methoxyiminopentyl]-3,5-dichloro-N-methylbenzamide?

The IUPAC name of N-[(2E)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-methoxyiminopentyl]-3,5-dichloro-N-methylbenzamide (CID 91014680) is N-[(2E)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-methoxyiminopentyl]-3,5-dichloro-N-methylbenzamide.

What is the SMILES notation for N-[(2E)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-methoxyiminopentyl]-3,5-dichloro-N-methylbenzamide?

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

What is the InChIKey of N-[(2E)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-methoxyiminopentyl]-3,5-dichloro-N-methylbenzamide?

The InChIKey is UZIMPODCTDOSBR-FSUXQIQLSA-N. The full InChI is InChI=1S/C31H38Cl4N6O4/c1-38(30(43)21-14-22(32)17-23(33)15-21)18-28(37-45-2)25(20-4-5-26(34)27(35)16-20)8-13-39-11-6-24(7-12-39)41-10-3-9-40(31(41)44)19-29(36)42/h4-5,14-17,24-25H,3,6-13,18-19H2,1-2H3,(H2,36,42)/b37-28-.

What are the key properties of N-[(2E)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-methoxyiminopentyl]-3,5-dichloro-N-methylbenzamide?

N-[(2E)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-methoxyiminopentyl]-3,5-dichloro-N-methylbenzamide has a molecular weight of 700.50 g/mol, XLogP of 5.63, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-methoxyiminopentyl]-3,5-dichloro-N-methylbenzamide is sourced from PubChem (CID 91014680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).