N-[1-(3-bromophenyl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide

C13H16BrN3O2 — CID 80597244

IUPACN-[1-(3-bromophenyl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
SMILESCC(NC(=O)C1(/C(N)=N/O)CC1)c1cccc(Br)c1
InChIInChI=1S/C13H16BrN3O2/c1-8(9-3-2-4-10(14)7-9)16-12(18)13(5-6-13)11(15)17-19/h2-4,7-8,19H,5-6H2,1H3,(H2,15,17)(H,16,18)
InChIKeyVSXKRXCFFQOJPB-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.15
Rot. Bonds4

About N-[1-(3-bromophenyl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide

N-[1-(3-bromophenyl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide (PubChem CID 80597244) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
PubChem CID80597244
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC NameN-[1-(3-bromophenyl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
SMILESCC(NC(=O)C1(/C(N)=N/O)CC1)c1cccc(Br)c1
InChIInChI=1S/C13H16BrN3O2/c1-8(9-3-2-4-10(14)7-9)16-12(18)13(5-6-13)11(15)17-19/h2-4,7-8,19H,5-6H2,1H3,(H2,15,17)(H,16,18)
InChIKeyVSXKRXCFFQOJPB-UHFFFAOYSA-N
XLogP2.15
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.15
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

N-[1-(3-bromophenyl)ethyl]-1-carbamothioylcyclopropane-1-carboxamide
CID 80589225
1-(aminomethyl)-N-[(1R)-1-(3-bromophenyl)ethyl]cyclopropane-1-carboxamide
CID 115453559
N-[1-(3-bromophenyl)ethyl]-1-methylcyclopentane-1-carboxamide
CID 112726205
1-(aminomethyl)-N-[1-(3-bromophenyl)ethyl]cyclobutane-1-carboxamide
CID 113311577
1-(aminomethyl)-N-[(1R)-1-(3-bromophenyl)ethyl]cycloheptane-1-carboxamide
CID 115444286
1-(aminomethyl)-N-[1-(3-bromophenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119716410
2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-propan-2-yliminoacetamide
CID 155176944
1-N'-[(1S)-1-phenylethyl]cyclopropane-1,1-dicarboxamide
CID 68623726
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-pyridin-2-ylethyl)cyclopropane-1-carboxamide
CID 80597057
1-(N'-hydroxycarbamimidoyl)-N-[1-(1H-pyrazol-4-yl)ethyl]cyclopropane-1-carboxamide
CID 114159621
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
2-(1-aminocyclopentyl)-N-[1-(3-bromophenyl)ethyl]acetamide
CID 64685994

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide (CID 80597244) is N-[1-(3-bromophenyl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide is CC(NC(=O)C1(/C(N)=N/O)CC1)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The InChIKey is VSXKRXCFFQOJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-8(9-3-2-4-10(14)7-9)16-12(18)13(5-6-13)11(15)17-19/h2-4,7-8,19H,5-6H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
N-[1-(3-bromophenyl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide has a molecular weight of 326.19 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 80597244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).