tert-butyl N-[[1-[5-[(2-chloroethoxycarbonylamino)methyl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate

C25H39Cl2N5O4 — CID 165408318

About tert-butyl N-[[1-[5-[(2-chloroethoxycarbonylamino)methyl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[5-[(2-chloroethoxycarbonylamino)methyl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 165408318) has the molecular formula C25H39Cl2N5O4 and a molecular weight of 544.52 g/mol. Its IUPAC name is tert-butyl N-[[1-[5-[(2-chloroethoxycarbonylamino)methyl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[5-[(2-chloroethoxycarbonylamino)methyl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate
• PubChem CID: 165408318
• Molecular Formula: C25H39Cl2N5O4
• Molecular Weight: 544.52 g/mol
• Exact Mass: 543.24
• IUPAC Name: tert-butyl N-[[1-[5-[(2-chloroethoxycarbonylamino)methyl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate
• SMILES: Cc1ccc(C2NCC(CNC(=O)OCCCl)C(N3CCC(CNC(=O)OC(C)(C)C)C3)N2)cc1Cl
• InChI: InChI=1S/C25H39Cl2N5O4/c1-16-5-6-18(11-20(16)27)21-28-13-19(14-30-23(33)35-10-8-26)22(31-21)32-9-7-17(15-32)12-29-24(34)36-25(2,3)4/h5-6,11,17,19,21-22,28,31H,7-10,12-15H2,1-4H3,(H,29,34)(H,30,33)
• InChIKey: KVLCNYAHXCIZDD-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 103.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.52
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[5-[(2-chloroethoxycarbonylamino)methyl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[5-[(2-chloroethoxycarbonylamino)methyl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate (CID 165408318) is tert-butyl N-[[1-[5-[(2-chloroethoxycarbonylamino)methyl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[5-[(2-chloroethoxycarbonylamino)methyl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[5-[(2-chloroethoxycarbonylamino)methyl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate is Cc1ccc(C2NCC(CNC(=O)OCCCl)C(N3CCC(CNC(=O)OC(C)(C)C)C3)N2)cc1Cl.

What is the InChIKey of tert-butyl N-[[1-[5-[(2-chloroethoxycarbonylamino)methyl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate?

The InChIKey is KVLCNYAHXCIZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39Cl2N5O4/c1-16-5-6-18(11-20(16)27)21-28-13-19(14-30-23(33)35-10-8-26)22(31-21)32-9-7-17(15-32)12-29-24(34)36-25(2,3)4/h5-6,11,17,19,21-22,28,31H,7-10,12-15H2,1-4H3,(H,29,34)(H,30,33).

What are the key properties of tert-butyl N-[[1-[5-[(2-chloroethoxycarbonylamino)methyl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate?

tert-butyl N-[[1-[5-[(2-chloroethoxycarbonylamino)methyl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 544.52 g/mol, XLogP of 3.59, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[5-[(2-chloroethoxycarbonylamino)methyl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 165408318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).