1-(2,3-dichlorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea

C23H29Cl2N5O3 — CID 58679334

IUPAC1-(2,3-dichlorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea
SMILESCCC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)c(C(=O)N2CCNC(=O)C2(C)C)[nH]1
InChIInChI=1S/C23H29Cl2N5O3/c1-6-22(2,3)16-12-15(28-21(33)27-14-9-7-8-13(24)17(14)25)18(29-16)19(31)30-11-10-26-20(32)23(30,4)5/h7-9,12,29H,6,10-11H2,1-5H3,(H,26,32)(H2,27,28,33)
InChIKeyXCHXVGKXJFGPIC-UHFFFAOYSA-N
MW494.42 g/mol
LogP5.00
Rot. Bonds5

About 1-(2,3-dichlorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea

1-(2,3-dichlorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea (PubChem CID 58679334) has the molecular formula C23H29Cl2N5O3 and a molecular weight of 494.42 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea
PubChem CID58679334
Molecular FormulaC23H29Cl2N5O3
Molecular Weight494.42 g/mol
Exact Mass493.16
IUPAC Name1-(2,3-dichlorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea
SMILESCCC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)c(C(=O)N2CCNC(=O)C2(C)C)[nH]1
InChIInChI=1S/C23H29Cl2N5O3/c1-6-22(2,3)16-12-15(28-21(33)27-14-9-7-8-13(24)17(14)25)18(29-16)19(31)30-11-10-26-20(32)23(30,4)5/h7-9,12,29H,6,10-11H2,1-5H3,(H,26,32)(H2,27,28,33)
InChIKeyXCHXVGKXJFGPIC-UHFFFAOYSA-N
XLogP5.00
TPSA106.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.42
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea (CID 58679334) is 1-(2,3-dichlorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea is CCC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)c(C(=O)N2CCNC(=O)C2(C)C)[nH]1.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea?
The InChIKey is XCHXVGKXJFGPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N5O3/c1-6-22(2,3)16-12-15(28-21(33)27-14-9-7-8-13(24)17(14)25)18(29-16)19(31)30-11-10-26-20(32)23(30,4)5/h7-9,12,29H,6,10-11H2,1-5H3,(H,26,32)(H2,27,28,33).
What are the key properties of 1-(2,3-dichlorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea?
1-(2,3-dichlorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea has a molecular weight of 494.42 g/mol, XLogP of 5.00, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea is sourced from PubChem (CID 58679334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).