1-[(E)-2-(2-bromophenyl)ethenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea

C16H20BrN3O2 — CID 108904928

IUPAC1-[(E)-2-(2-bromophenyl)ethenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
SMILESO=C(N/C=C/c1ccccc1Br)NCCCN1CCCC1=O
InChIInChI=1S/C16H20BrN3O2/c17-14-6-2-1-5-13(14)8-10-19-16(22)18-9-4-12-20-11-3-7-15(20)21/h1-2,5-6,8,10H,3-4,7,9,11-12H2,(H2,18,19,22)/b10-8+
InChIKeyQTYIYXZUDCTCCO-CSKARUKUSA-N
MW366.26 g/mol
LogP2.73
Rot. Bonds6

About 1-[(E)-2-(2-bromophenyl)ethenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea

1-[(E)-2-(2-bromophenyl)ethenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea (PubChem CID 108904928) has the molecular formula C16H20BrN3O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is 1-[(E)-2-(2-bromophenyl)ethenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(E)-2-(2-bromophenyl)ethenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
PubChem CID108904928
Molecular FormulaC16H20BrN3O2
Molecular Weight366.26 g/mol
Exact Mass365.07
IUPAC Name1-[(E)-2-(2-bromophenyl)ethenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
SMILESO=C(N/C=C/c1ccccc1Br)NCCCN1CCCC1=O
InChIInChI=1S/C16H20BrN3O2/c17-14-6-2-1-5-13(14)8-10-19-16(22)18-9-4-12-20-11-3-7-15(20)21/h1-2,5-6,8,10H,3-4,7,9,11-12H2,(H2,18,19,22)/b10-8+
InChIKeyQTYIYXZUDCTCCO-CSKARUKUSA-N
XLogP2.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-2-(4-methoxyphenyl)ethenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 108907537
1-[(E)-2-(2-bromophenyl)ethenyl]-3-(4-phenylbutyl)urea
CID 108905287
(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 39888645
1-(oxan-4-ylidenemethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 108913052
N-[3-(2-oxopyrrolidin-1-yl)propyl]-N'-phenyloxamide
CID 7541598
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(4-phenylphenyl)acetamide
CID 27258939
1-(2-bromophenyl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 43066133
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815646
2-[(2-bromophenyl)methoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 112763208
N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-phenylbenzamide
CID 4787941
1-[(R)-cyclopropyl(phenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 51469803
1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 47015050

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(2-bromophenyl)ethenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The IUPAC name of 1-[(E)-2-(2-bromophenyl)ethenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea (CID 108904928) is 1-[(E)-2-(2-bromophenyl)ethenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea.
What is the SMILES notation for 1-[(E)-2-(2-bromophenyl)ethenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The canonical SMILES for 1-[(E)-2-(2-bromophenyl)ethenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea is O=C(N/C=C/c1ccccc1Br)NCCCN1CCCC1=O.
What is the InChIKey of 1-[(E)-2-(2-bromophenyl)ethenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The InChIKey is QTYIYXZUDCTCCO-CSKARUKUSA-N. The full InChI is InChI=1S/C16H20BrN3O2/c17-14-6-2-1-5-13(14)8-10-19-16(22)18-9-4-12-20-11-3-7-15(20)21/h1-2,5-6,8,10H,3-4,7,9,11-12H2,(H2,18,19,22)/b10-8+.
What are the key properties of 1-[(E)-2-(2-bromophenyl)ethenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
1-[(E)-2-(2-bromophenyl)ethenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea has a molecular weight of 366.26 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(2-bromophenyl)ethenyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea is sourced from PubChem (CID 108904928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).