ethyl 1-[[4-[3-chloro-4-(2-methylpropyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]methyl]cyclopropane-1-carboxylate

C28H35ClN4O4 — CID 77388084

About ethyl 1-[[4-[3-chloro-4-(2-methylpropyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]methyl]cyclopropane-1-carboxylate

ethyl 1-[[4-[3-chloro-4-(2-methylpropyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 77388084) has the molecular formula C28H35ClN4O4 and a molecular weight of 527.07 g/mol. Its IUPAC name is ethyl 1-[[4-[3-chloro-4-(2-methylpropyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[4-[3-chloro-4-(2-methylpropyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]methyl]cyclopropane-1-carboxylate
• PubChem CID: 77388084
• Molecular Formula: C28H35ClN4O4
• Molecular Weight: 527.07 g/mol
• Exact Mass: 526.23
• IUPAC Name: ethyl 1-[[4-[3-chloro-4-(2-methylpropyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]methyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(CN2C(=O)NC(Nc3ccc(CC(C)C)c(Cl)c3)N(Cc3ccc(C)cc3)C2=O)CC1
• InChI: InChI=1S/C28H35ClN4O4/c1-5-37-24(34)28(12-13-28)17-33-26(35)31-25(30-22-11-10-21(14-18(2)3)23(29)15-22)32(27(33)36)16-20-8-6-19(4)7-9-20/h6-11,15,18,25,30H,5,12-14,16-17H2,1-4H3,(H,31,35)
• InChIKey: SUINJMMZKRNPHD-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.07
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[3-chloro-4-(2-methylpropyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]methyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[[4-[3-chloro-4-(2-methylpropyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]methyl]cyclopropane-1-carboxylate (CID 77388084) is ethyl 1-[[4-[3-chloro-4-(2-methylpropyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]methyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[[4-[3-chloro-4-(2-methylpropyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]methyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[[4-[3-chloro-4-(2-methylpropyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]methyl]cyclopropane-1-carboxylate is CCOC(=O)C1(CN2C(=O)NC(Nc3ccc(CC(C)C)c(Cl)c3)N(Cc3ccc(C)cc3)C2=O)CC1.

What is the InChIKey of ethyl 1-[[4-[3-chloro-4-(2-methylpropyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]methyl]cyclopropane-1-carboxylate?

The InChIKey is SUINJMMZKRNPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O4/c1-5-37-24(34)28(12-13-28)17-33-26(35)31-25(30-22-11-10-21(14-18(2)3)23(29)15-22)32(27(33)36)16-20-8-6-19(4)7-9-20/h6-11,15,18,25,30H,5,12-14,16-17H2,1-4H3,(H,31,35).

What are the key properties of ethyl 1-[[4-[3-chloro-4-(2-methylpropyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]methyl]cyclopropane-1-carboxylate?

ethyl 1-[[4-[3-chloro-4-(2-methylpropyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 527.07 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[4-[3-chloro-4-(2-methylpropyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 77388084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).