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

C25H34Cl2N6O3 — CID 58679222

IUPAC1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-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)CCC1=O
InChIInChI=1S/C25H34Cl2N6O3/c1-25(2,3)19-15-18(29-24(36)28-17-8-6-7-16(26)21(17)27)22(30-19)23(35)33-10-9-20(34)32(13-14-33)12-11-31(4)5/h6-8,15,30H,9-14H2,1-5H3,(H2,28,29,36)
InChIKeyGDGRLKXYPSZETP-UHFFFAOYSA-N
MW537.49 g/mol
LogP4.50
Rot. Bonds6

About 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

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 (PubChem CID 58679222) has the molecular formula C25H34Cl2N6O3 and a molecular weight of 537.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea
PubChem CID58679222
Molecular FormulaC25H34Cl2N6O3
Molecular Weight537.49 g/mol
Exact Mass536.21
IUPAC Name1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-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)CCC1=O
InChIInChI=1S/C25H34Cl2N6O3/c1-25(2,3)19-15-18(29-24(36)28-17-8-6-7-16(26)21(17)27)22(30-19)23(35)33-10-9-20(34)32(13-14-33)12-11-31(4)5/h6-8,15,30H,9-14H2,1-5H3,(H2,28,29,36)
InChIKeyGDGRLKXYPSZETP-UHFFFAOYSA-N
XLogP4.50
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCN1CCN(C(=O)c2[nH]c(C(C)(C)C)cc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O.
What is the InChIKey of 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?
The InChIKey is GDGRLKXYPSZETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34Cl2N6O3/c1-25(2,3)19-15-18(29-24(36)28-17-8-6-7-16(26)21(17)27)22(30-19)23(35)33-10-9-20(34)32(13-14-33)12-11-31(4)5/h6-8,15,30H,9-14H2,1-5H3,(H2,28,29,36).
What are the key properties of 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?
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 has a molecular weight of 537.49 g/mol, XLogP of 4.50, 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]-5-oxo-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 58679222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).