1-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopentylurea

C13H17BrN4O2 — CID 82703350

IUPAC1-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopentylurea
SMILESN/C(=N/O)c1cc(Br)ccc1NC(=O)NC1CCCC1
InChIInChI=1S/C13H17BrN4O2/c14-8-5-6-11(10(7-8)12(15)18-20)17-13(19)16-9-3-1-2-4-9/h5-7,9,20H,1-4H2,(H2,15,18)(H2,16,17,19)
InChIKeyILQYEIGIJZZPSJ-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.61
Rot. Bonds3

About 1-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopentylurea

1-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopentylurea (PubChem CID 82703350) has the molecular formula C13H17BrN4O2 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopentylurea
PubChem CID82703350
Molecular FormulaC13H17BrN4O2
Molecular Weight341.21 g/mol
Exact Mass340.05
IUPAC Name1-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopentylurea
SMILESN/C(=N/O)c1cc(Br)ccc1NC(=O)NC1CCCC1
InChIInChI=1S/C13H17BrN4O2/c14-8-5-6-11(10(7-8)12(15)18-20)17-13(19)16-9-3-1-2-4-9/h5-7,9,20H,1-4H2,(H2,15,18)(H2,16,17,19)
InChIKeyILQYEIGIJZZPSJ-UHFFFAOYSA-N
XLogP2.61
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclohexylurea
CID 107800939
1-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopropylurea
CID 114002745
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiolane-2-carboxamide
CID 82703345
1-cyclobutyl-3-(2,4-dibromophenyl)urea
CID 115617878
1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea
CID 82703646
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[3.1.0]hexane-3-carboxamide
CID 82704250
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
CID 82704318
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4-iodobenzamide
CID 82697909
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 82703720
ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 82704325
2-[(2-aminocyclohexyl)carbamoylamino]-5-bromobenzoic acid
CID 62075053
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethylcyclopentane-1-carboxamide
CID 82698254

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopentylurea?
The IUPAC name of 1-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopentylurea (CID 82703350) is 1-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopentylurea.
What is the SMILES notation for 1-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopentylurea?
The canonical SMILES for 1-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopentylurea is N/C(=N/O)c1cc(Br)ccc1NC(=O)NC1CCCC1.
What is the InChIKey of 1-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopentylurea?
The InChIKey is ILQYEIGIJZZPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2/c14-8-5-6-11(10(7-8)12(15)18-20)17-13(19)16-9-3-1-2-4-9/h5-7,9,20H,1-4H2,(H2,15,18)(H2,16,17,19).
What are the key properties of 1-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopentylurea?
1-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopentylurea has a molecular weight of 341.21 g/mol, XLogP of 2.61, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopentylurea is sourced from PubChem (CID 82703350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).