1-(2,3-dichlorophenyl)-3-[5-(2,2-dimethylpropyl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]urea

C24H31Cl2N5O3 — CID 91519766

IUPAC1-(2,3-dichlorophenyl)-3-[5-(2,2-dimethylpropyl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]urea
SMILESCN1CCN(C(=O)c2cc(CC(C)(C)C)[nH]c2NC(=O)Nc2cccc(Cl)c2Cl)C(C)(C)C1=O
InChIInChI=1S/C24H31Cl2N5O3/c1-23(2,3)13-14-12-15(20(32)31-11-10-30(6)21(33)24(31,4)5)19(27-14)29-22(34)28-17-9-7-8-16(25)18(17)26/h7-9,12,27H,10-11,13H2,1-6H3,(H2,28,29,34)
InChIKeyJWDHKJNLGBABNP-UHFFFAOYSA-N
MW508.45 g/mol
LogP5.25
Rot. Bonds4

About 1-(2,3-dichlorophenyl)-3-[5-(2,2-dimethylpropyl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]urea

1-(2,3-dichlorophenyl)-3-[5-(2,2-dimethylpropyl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]urea (PubChem CID 91519766) has the molecular formula C24H31Cl2N5O3 and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-[5-(2,2-dimethylpropyl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]urea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-[5-(2,2-dimethylpropyl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]urea
PubChem CID91519766
Molecular FormulaC24H31Cl2N5O3
Molecular Weight508.45 g/mol
Exact Mass507.18
IUPAC Name1-(2,3-dichlorophenyl)-3-[5-(2,2-dimethylpropyl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]urea
SMILESCN1CCN(C(=O)c2cc(CC(C)(C)C)[nH]c2NC(=O)Nc2cccc(Cl)c2Cl)C(C)(C)C1=O
InChIInChI=1S/C24H31Cl2N5O3/c1-23(2,3)13-14-12-15(20(32)31-11-10-30(6)21(33)24(31,4)5)19(27-14)29-22(34)28-17-9-7-8-16(25)18(17)26/h7-9,12,27H,10-11,13H2,1-6H3,(H2,28,29,34)
InChIKeyJWDHKJNLGBABNP-UHFFFAOYSA-N
XLogP5.25
TPSA97.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-[5-(2,2-dimethylpropyl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]urea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-[5-(2,2-dimethylpropyl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]urea (CID 91519766) is 1-(2,3-dichlorophenyl)-3-[5-(2,2-dimethylpropyl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]urea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-[5-(2,2-dimethylpropyl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]urea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-[5-(2,2-dimethylpropyl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]urea is CN1CCN(C(=O)c2cc(CC(C)(C)C)[nH]c2NC(=O)Nc2cccc(Cl)c2Cl)C(C)(C)C1=O.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-[5-(2,2-dimethylpropyl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]urea?
The InChIKey is JWDHKJNLGBABNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N5O3/c1-23(2,3)13-14-12-15(20(32)31-11-10-30(6)21(33)24(31,4)5)19(27-14)29-22(34)28-17-9-7-8-16(25)18(17)26/h7-9,12,27H,10-11,13H2,1-6H3,(H2,28,29,34).
What are the key properties of 1-(2,3-dichlorophenyl)-3-[5-(2,2-dimethylpropyl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]urea?
1-(2,3-dichlorophenyl)-3-[5-(2,2-dimethylpropyl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]urea has a molecular weight of 508.45 g/mol, XLogP of 5.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-[5-(2,2-dimethylpropyl)-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-2-yl]urea is sourced from PubChem (CID 91519766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).