1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea

C26H36Cl2N6O3 — CID 58679279

IUPAC1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea
SMILESCN(C)CCN1CCN(C(=O)c2[nH]c(C(C)(C)C)cc2NC(=O)Nc2cccc(Cl)c2Cl)C(C)(C)C1=O
InChIInChI=1S/C26H36Cl2N6O3/c1-25(2,3)19-15-18(30-24(37)29-17-10-8-9-16(27)20(17)28)21(31-19)22(35)34-14-13-33(12-11-32(6)7)23(36)26(34,4)5/h8-10,15,31H,11-14H2,1-7H3,(H2,29,30,37)
InChIKeyDBXKZTDVJCJMBM-UHFFFAOYSA-N
MW551.52 g/mol
LogP4.89
Rot. Bonds6

About 1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea

1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea (PubChem CID 58679279) has the molecular formula C26H36Cl2N6O3 and a molecular weight of 551.52 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea
PubChem CID58679279
Molecular FormulaC26H36Cl2N6O3
Molecular Weight551.52 g/mol
Exact Mass550.22
IUPAC Name1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea
SMILESCN(C)CCN1CCN(C(=O)c2[nH]c(C(C)(C)C)cc2NC(=O)Nc2cccc(Cl)c2Cl)C(C)(C)C1=O
InChIInChI=1S/C26H36Cl2N6O3/c1-25(2,3)19-15-18(30-24(37)29-17-10-8-9-16(27)20(17)28)21(31-19)22(35)34-14-13-33(12-11-32(6)7)23(36)26(34,4)5/h8-10,15,31H,11-14H2,1-7H3,(H2,29,30,37)
InChIKeyDBXKZTDVJCJMBM-UHFFFAOYSA-N
XLogP4.89
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.52
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-Chloro-phenyl)-3-{2-[4-(2-chloro-phenyl)-piperazin-1-yl]-ethyl}-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11420321
5-tert-Butyl-3-[3-(2,3-dichloro-phenyl)-ureido]-1H-pyrrole-2-carboxylic acid methylamide
CID 18322353
5-tert-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide;hydrochloride
CID 49863565
l-N-(3-(4-(2,3-dichlorophenyl)piperazin-1-yl)propyl)-1,2-dimethyl-1H-pyrrole-3-carboxamide
CID 49863567
3-{2-[4-(2-Chloro-phenyl)-piperazin-1-yl]-ethyl}-6-phenyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11166828
6-(4-Chloro-phenyl)-3-{2-[4-(2-chloro-phenyl)-piperazin-1-yl]-ethyl}-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11237063
3-{3-[4-(2-Chloro-phenyl)-piperazin-1-yl]-propyl}-6-phenyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11305801
3-{3-[4-(2-Chloro-phenyl)-piperazin-1-yl]-propyl}-6-p-tolyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11408953
3-(2-(4-(2-chlorophenyl)piperazin-1-yl)ethyl)-6-p-tolyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 11751611
5-tert-butyl-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1,2-dimethylpyrrole-3-carboxamide;hydrochloride
CID 49863960
6-Tert-butyl-3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 56668674
5-tert-Butyl-N-(3-(4-(2,3-dichlorophenyl)piperazin-1-yl)-propyl)-2-methyl-1H-pyrrole-3-carboxamide hydrochloride
CID 49863566

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea?
The IUPAC name of 1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea (CID 58679279) is 1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea is CN(C)CCN1CCN(C(=O)c2[nH]c(C(C)(C)C)cc2NC(=O)Nc2cccc(Cl)c2Cl)C(C)(C)C1=O.
What is the InChIKey of 1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea?
The InChIKey is DBXKZTDVJCJMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36Cl2N6O3/c1-25(2,3)19-15-18(30-24(37)29-17-10-8-9-16(27)20(17)28)21(31-19)22(35)34-14-13-33(12-11-32(6)7)23(36)26(34,4)5/h8-10,15,31H,11-14H2,1-7H3,(H2,29,30,37).
What are the key properties of 1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea?
1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 551.52 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 58679279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).