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

C23H29Cl2N5O4 — CID 58679163

IUPAC1-[5-tert-butyl-3-[2-(2-hydroxyethyl)-2-methyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)CCO)c(NC(=O)Nc2cccc(Cl)c2Cl)[nH]1
InChIInChI=1S/C23H29Cl2N5O4/c1-22(2,3)16-12-13(19(32)30-10-9-26-20(33)23(30,4)8-11-31)18(28-16)29-21(34)27-15-7-5-6-14(24)17(15)25/h5-7,12,28,31H,8-11H2,1-4H3,(H,26,33)(H2,27,29,34)
InChIKeyHGAAHXVRWLMNPE-UHFFFAOYSA-N
MW510.42 g/mol
LogP3.98
Rot. Bonds5

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

1-[5-tert-butyl-3-[2-(2-hydroxyethyl)-2-methyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea (PubChem CID 58679163) has the molecular formula C23H29Cl2N5O4 and a molecular weight of 510.42 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-[2-(2-hydroxyethyl)-2-methyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-[2-(2-hydroxyethyl)-2-methyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea
PubChem CID58679163
Molecular FormulaC23H29Cl2N5O4
Molecular Weight510.42 g/mol
Exact Mass509.16
IUPAC Name1-[5-tert-butyl-3-[2-(2-hydroxyethyl)-2-methyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)CCO)c(NC(=O)Nc2cccc(Cl)c2Cl)[nH]1
InChIInChI=1S/C23H29Cl2N5O4/c1-22(2,3)16-12-13(19(32)30-10-9-26-20(33)23(30,4)8-11-31)18(28-16)29-21(34)27-15-7-5-6-14(24)17(15)25/h5-7,12,28,31H,8-11H2,1-4H3,(H,26,33)(H2,27,29,34)
InChIKeyHGAAHXVRWLMNPE-UHFFFAOYSA-N
XLogP3.98
TPSA126.56 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-[2-(2-hydroxyethyl)-2-methyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea?
The IUPAC name of 1-[5-tert-butyl-3-[2-(2-hydroxyethyl)-2-methyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea (CID 58679163) is 1-[5-tert-butyl-3-[2-(2-hydroxyethyl)-2-methyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-[2-(2-hydroxyethyl)-2-methyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-[2-(2-hydroxyethyl)-2-methyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea is CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)CCO)c(NC(=O)Nc2cccc(Cl)c2Cl)[nH]1.
What is the InChIKey of 1-[5-tert-butyl-3-[2-(2-hydroxyethyl)-2-methyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea?
The InChIKey is HGAAHXVRWLMNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N5O4/c1-22(2,3)16-12-13(19(32)30-10-9-26-20(33)23(30,4)8-11-31)18(28-16)29-21(34)27-15-7-5-6-14(24)17(15)25/h5-7,12,28,31H,8-11H2,1-4H3,(H,26,33)(H2,27,29,34).
What are the key properties of 1-[5-tert-butyl-3-[2-(2-hydroxyethyl)-2-methyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea?
1-[5-tert-butyl-3-[2-(2-hydroxyethyl)-2-methyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 510.42 g/mol, XLogP of 3.98, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-[2-(2-hydroxyethyl)-2-methyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 58679163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).