1-[2-[butyl-[4-[butyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylpropyl]-3,3,5,5-tetramethylpiperazin-2-one

C35H64ClN9O2 — CID 21055543

IUPAC1-[2-[butyl-[4-[butyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylpropyl]-3,3,5,5-tetramethylpiperazin-2-one
SMILESCCCCN(c1nc(Cl)nc(N(CCCC)C(C)(C)CN2CC(C)(C)NC(C)(C)C2=O)n1)C(C)(C)CN1CC(C)(C)NC(C)(C)C1=O
InChIInChI=1S/C35H64ClN9O2/c1-15-17-19-44(32(7,8)23-42-21-30(3,4)40-34(11,12)25(42)46)28-37-27(36)38-29(39-28)45(20-18-16-2)33(9,10)24-43-22-31(5,6)41-35(13,14)26(43)47/h40-41H,15-24H2,1-14H3
InChIKeyWKPXQRHCDWZWJI-UHFFFAOYSA-N
MW678.41 g/mol
LogP5.27
Rot. Bonds14

About 1-[2-[butyl-[4-[butyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylpropyl]-3,3,5,5-tetramethylpiperazin-2-one

1-[2-[butyl-[4-[butyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylpropyl]-3,3,5,5-tetramethylpiperazin-2-one (PubChem CID 21055543) has the molecular formula C35H64ClN9O2 and a molecular weight of 678.41 g/mol. Its IUPAC name is 1-[2-[butyl-[4-[butyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylpropyl]-3,3,5,5-tetramethylpiperazin-2-one.

Molecular Properties

Compound Name1-[2-[butyl-[4-[butyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylpropyl]-3,3,5,5-tetramethylpiperazin-2-one
PubChem CID21055543
Molecular FormulaC35H64ClN9O2
Molecular Weight678.41 g/mol
Exact Mass677.49
IUPAC Name1-[2-[butyl-[4-[butyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylpropyl]-3,3,5,5-tetramethylpiperazin-2-one
SMILESCCCCN(c1nc(Cl)nc(N(CCCC)C(C)(C)CN2CC(C)(C)NC(C)(C)C2=O)n1)C(C)(C)CN1CC(C)(C)NC(C)(C)C1=O
InChIInChI=1S/C35H64ClN9O2/c1-15-17-19-44(32(7,8)23-42-21-30(3,4)40-34(11,12)25(42)46)28-37-27(36)38-29(39-28)45(20-18-16-2)33(9,10)24-43-22-31(5,6)41-35(13,14)26(43)47/h40-41H,15-24H2,1-14H3
InChIKeyWKPXQRHCDWZWJI-UHFFFAOYSA-N
XLogP5.27
TPSA109.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.41
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-[butyl-[4-[butyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylpropyl]-3,3,5,5-tetramethylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[butyl-[4-[butyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylpropyl]-3,3,5,5-tetramethylpiperazin-2-one?
The IUPAC name of 1-[2-[butyl-[4-[butyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylpropyl]-3,3,5,5-tetramethylpiperazin-2-one (CID 21055543) is 1-[2-[butyl-[4-[butyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylpropyl]-3,3,5,5-tetramethylpiperazin-2-one.
What is the SMILES notation for 1-[2-[butyl-[4-[butyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylpropyl]-3,3,5,5-tetramethylpiperazin-2-one?
The canonical SMILES for 1-[2-[butyl-[4-[butyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylpropyl]-3,3,5,5-tetramethylpiperazin-2-one is CCCCN(c1nc(Cl)nc(N(CCCC)C(C)(C)CN2CC(C)(C)NC(C)(C)C2=O)n1)C(C)(C)CN1CC(C)(C)NC(C)(C)C1=O.
What is the InChIKey of 1-[2-[butyl-[4-[butyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylpropyl]-3,3,5,5-tetramethylpiperazin-2-one?
The InChIKey is WKPXQRHCDWZWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64ClN9O2/c1-15-17-19-44(32(7,8)23-42-21-30(3,4)40-34(11,12)25(42)46)28-37-27(36)38-29(39-28)45(20-18-16-2)33(9,10)24-43-22-31(5,6)41-35(13,14)26(43)47/h40-41H,15-24H2,1-14H3.
What are the key properties of 1-[2-[butyl-[4-[butyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylpropyl]-3,3,5,5-tetramethylpiperazin-2-one?
1-[2-[butyl-[4-[butyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylpropyl]-3,3,5,5-tetramethylpiperazin-2-one has a molecular weight of 678.41 g/mol, XLogP of 5.27, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butyl-[4-[butyl-[2-methyl-1-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylpropyl]-3,3,5,5-tetramethylpiperazin-2-one is sourced from PubChem (CID 21055543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).