1-[5-tert-butyl-2-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea

C21H25Cl2N5O3 — CID 58679128

IUPAC1-[5-tert-butyl-2-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)c(C(=O)N2CCNC(=O)CC2)[nH]1
InChIInChI=1S/C21H25Cl2N5O3/c1-21(2,3)15-11-14(26-20(31)25-13-6-4-5-12(22)17(13)23)18(27-15)19(30)28-9-7-16(29)24-8-10-28/h4-6,11,27H,7-10H2,1-3H3,(H,24,29)(H2,25,26,31)
InChIKeyBXTSAZHOVAFFAQ-UHFFFAOYSA-N
MW466.37 g/mol
LogP4.23
Rot. Bonds3

About 1-[5-tert-butyl-2-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea

1-[5-tert-butyl-2-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea (PubChem CID 58679128) has the molecular formula C21H25Cl2N5O3 and a molecular weight of 466.37 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-2-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea
PubChem CID58679128
Molecular FormulaC21H25Cl2N5O3
Molecular Weight466.37 g/mol
Exact Mass465.13
IUPAC Name1-[5-tert-butyl-2-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)c(C(=O)N2CCNC(=O)CC2)[nH]1
InChIInChI=1S/C21H25Cl2N5O3/c1-21(2,3)15-11-14(26-20(31)25-13-6-4-5-12(22)17(13)23)18(27-15)19(30)28-9-7-16(29)24-8-10-28/h4-6,11,27H,7-10H2,1-3H3,(H,24,29)(H2,25,26,31)
InChIKeyBXTSAZHOVAFFAQ-UHFFFAOYSA-N
XLogP4.23
TPSA106.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
methyl 2-[1-[5-tert-butyl-3-[(2,3-dichloro-4-fluorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate
CID 58679150
1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea
CID 58679188
1-[5-tert-butyl-2-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea
CID 58679202
1-(2,3-dichloro-4-fluorophenyl)-3-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-(2-methylbutan-2-yl)-1H-pyrrol-3-yl]urea
CID 58679351
1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea
CID 58679433
methyl 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetate
CID 58679160
1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea
CID 58679222
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-2-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea?
The IUPAC name of 1-[5-tert-butyl-2-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea (CID 58679128) is 1-[5-tert-butyl-2-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-2-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-2-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)c(C(=O)N2CCNC(=O)CC2)[nH]1.
What is the InChIKey of 1-[5-tert-butyl-2-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea?
The InChIKey is BXTSAZHOVAFFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O3/c1-21(2,3)15-11-14(26-20(31)25-13-6-4-5-12(22)17(13)23)18(27-15)19(30)28-9-7-16(29)24-8-10-28/h4-6,11,27H,7-10H2,1-3H3,(H,24,29)(H2,25,26,31).
What are the key properties of 1-[5-tert-butyl-2-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea?
1-[5-tert-butyl-2-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 466.37 g/mol, XLogP of 4.23, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-2-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 58679128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).