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

C21H25Cl2N5O3 — CID 58679371

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

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

1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea (PubChem CID 58679371) has the molecular formula C21H25Cl2N5O3 and a molecular weight of 466.37 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea
PubChem CID58679371
Molecular FormulaC21H25Cl2N5O3
Molecular Weight466.37 g/mol
Exact Mass465.13
IUPAC Name1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2cccc(Cl)c2Cl)[nH]1
InChIInChI=1S/C21H25Cl2N5O3/c1-21(2,3)15-11-12(19(30)28-9-7-16(29)24-8-10-28)18(26-15)27-20(31)25-14-6-4-5-13(22)17(14)23/h4-6,11,26H,7-10H2,1-3H3,(H,24,29)(H2,25,27,31)
InChIKeyWNOUKJUAMVRNKF-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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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea?
The IUPAC name of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea (CID 58679371) is 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea is CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2cccc(Cl)c2Cl)[nH]1.
What is the InChIKey of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea?
The InChIKey is WNOUKJUAMVRNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O3/c1-21(2,3)15-11-12(19(30)28-9-7-16(29)24-8-10-28)18(26-15)27-20(31)25-14-6-4-5-13(22)17(14)23/h4-6,11,26H,7-10H2,1-3H3,(H,24,29)(H2,25,27,31).
What are the key properties of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea?
1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-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-3-(5-oxo-1,4-diazepane-1-carbonyl)-1H-pyrrol-2-yl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 58679371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).