N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethylcyclopentane-1-carboxamide

C15H20BrN3O2 — CID 82698254

IUPACN-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethylcyclopentane-1-carboxamide
SMILESCCC1(C(=O)Nc2ccc(Br)cc2/C(N)=N/O)CCCC1
InChIInChI=1S/C15H20BrN3O2/c1-2-15(7-3-4-8-15)14(20)18-12-6-5-10(16)9-11(12)13(17)19-21/h5-6,9,21H,2-4,7-8H2,1H3,(H2,17,19)(H,18,20)
InChIKeyDOTGEFZQNZBSOI-UHFFFAOYSA-N
MW354.25 g/mol
LogP3.45
Rot. Bonds4

About N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethylcyclopentane-1-carboxamide

N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethylcyclopentane-1-carboxamide (PubChem CID 82698254) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethylcyclopentane-1-carboxamide
PubChem CID82698254
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC NameN-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethylcyclopentane-1-carboxamide
SMILESCCC1(C(=O)Nc2ccc(Br)cc2/C(N)=N/O)CCCC1
InChIInChI=1S/C15H20BrN3O2/c1-2-15(7-3-4-8-15)14(20)18-12-6-5-10(16)9-11(12)13(17)19-21/h5-6,9,21H,2-4,7-8H2,1H3,(H2,17,19)(H,18,20)
InChIKeyDOTGEFZQNZBSOI-UHFFFAOYSA-N
XLogP3.45
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.45
H-Bond Donors ≤ 53
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

ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 82704325
1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea
CID 82703646
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 82703720
5-bromo-2-[(4-ethylpiperidine-4-carbonyl)amino]benzoic acid
CID 63128962
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
CID 82704318
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]-3-ethoxypropanamide
CID 82703946
1-(aminomethyl)-N-(4-bromo-2-methylphenyl)cyclopentane-1-carboxamide
CID 81484278
1-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopentylurea
CID 82703350
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide
CID 114827094
1-(aminomethyl)-N-(2,4-dibromophenyl)cycloheptane-1-carboxamide
CID 115443809
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbenzamide
CID 82697246

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethylcyclopentane-1-carboxamide?
The IUPAC name of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethylcyclopentane-1-carboxamide (CID 82698254) is N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethylcyclopentane-1-carboxamide?
The canonical SMILES for N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethylcyclopentane-1-carboxamide is CCC1(C(=O)Nc2ccc(Br)cc2/C(N)=N/O)CCCC1.
What is the InChIKey of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethylcyclopentane-1-carboxamide?
The InChIKey is DOTGEFZQNZBSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-2-15(7-3-4-8-15)14(20)18-12-6-5-10(16)9-11(12)13(17)19-21/h5-6,9,21H,2-4,7-8H2,1H3,(H2,17,19)(H,18,20).
What are the key properties of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethylcyclopentane-1-carboxamide?
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethylcyclopentane-1-carboxamide has a molecular weight of 354.25 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-ethylcyclopentane-1-carboxamide is sourced from PubChem (CID 82698254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).