1-[5-tert-butyl-1-methyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea

C24H31Cl2N5O3 — CID 58679240

IUPAC1-[5-tert-butyl-1-methyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea
SMILESCN1CCN(C(=O)c2cc(C(C)(C)C)n(C)c2NC(=O)Nc2cccc(Cl)c2Cl)C(C)(C)C1=O
InChIInChI=1S/C24H31Cl2N5O3/c1-23(2,3)17-13-14(20(32)31-12-11-29(6)21(33)24(31,4)5)19(30(17)7)28-22(34)27-16-10-8-9-15(25)18(16)26/h8-10,13H,11-12H2,1-7H3,(H2,27,28,34)
InChIKeyPYAABEXIEOHLDB-UHFFFAOYSA-N
MW508.45 g/mol
LogP4.97
Rot. Bonds3

About 1-[5-tert-butyl-1-methyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea

1-[5-tert-butyl-1-methyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea (PubChem CID 58679240) has the molecular formula C24H31Cl2N5O3 and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-[5-tert-butyl-1-methyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-1-methyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea
PubChem CID58679240
Molecular FormulaC24H31Cl2N5O3
Molecular Weight508.45 g/mol
Exact Mass507.18
IUPAC Name1-[5-tert-butyl-1-methyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea
SMILESCN1CCN(C(=O)c2cc(C(C)(C)C)n(C)c2NC(=O)Nc2cccc(Cl)c2Cl)C(C)(C)C1=O
InChIInChI=1S/C24H31Cl2N5O3/c1-23(2,3)17-13-14(20(32)31-12-11-29(6)21(33)24(31,4)5)19(30(17)7)28-22(34)27-16-10-8-9-15(25)18(16)26/h8-10,13H,11-12H2,1-7H3,(H2,27,28,34)
InChIKeyPYAABEXIEOHLDB-UHFFFAOYSA-N
XLogP4.97
TPSA86.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-1-methyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea?
The IUPAC name of 1-[5-tert-butyl-1-methyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea (CID 58679240) is 1-[5-tert-butyl-1-methyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-1-methyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-1-methyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea is CN1CCN(C(=O)c2cc(C(C)(C)C)n(C)c2NC(=O)Nc2cccc(Cl)c2Cl)C(C)(C)C1=O.
What is the InChIKey of 1-[5-tert-butyl-1-methyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea?
The InChIKey is PYAABEXIEOHLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N5O3/c1-23(2,3)17-13-14(20(32)31-12-11-29(6)21(33)24(31,4)5)19(30(17)7)28-22(34)27-16-10-8-9-15(25)18(16)26/h8-10,13H,11-12H2,1-7H3,(H2,27,28,34).
What are the key properties of 1-[5-tert-butyl-1-methyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea?
1-[5-tert-butyl-1-methyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 508.45 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-1-methyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 58679240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).