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

C13H17N3O3 — CID 80597546

IUPACN-(3-ethoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
SMILESCCOc1cccc(NC(=O)C2(/C(N)=N/O)CC2)c1
InChIInChI=1S/C13H17N3O3/c1-2-19-10-5-3-4-9(8-10)15-12(17)13(6-7-13)11(14)16-18/h3-5,8,18H,2,6-7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyHXQFLUSINDGBSI-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.55
Rot. Bonds5

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

N-(3-ethoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide (PubChem CID 80597546) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-(3-ethoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
PubChem CID80597546
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-(3-ethoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
SMILESCCOc1cccc(NC(=O)C2(/C(N)=N/O)CC2)c1
InChIInChI=1S/C13H17N3O3/c1-2-19-10-5-3-4-9(8-10)15-12(17)13(6-7-13)11(14)16-18/h3-5,8,18H,2,6-7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyHXQFLUSINDGBSI-UHFFFAOYSA-N
XLogP1.55
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-ethoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80597472
1-(N'-hydroxycarbamimidoyl)-N-[3-(methoxymethyl)phenyl]cyclopentane-1-carboxamide
CID 76921301
N-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80591517
1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide
CID 80590428
1-(N'-hydroxycarbamimidoyl)-N-phenylcyclohexane-1-carboxamide
CID 76919909
4-(N'-hydroxycarbamimidoyl)-N-(3-iodophenyl)oxane-4-carboxamide
CID 76920427
N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 82860120
1-(3-ethoxyphenyl)-3-methylurea
CID 115584262
2-amino-N-(3-ethoxyphenyl)-3-methylpentanamide
CID 54862748
1-N'-(2-ethoxyphenyl)-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 108980570
1-amino-N-[3-(2-methylpropoxy)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119714874
3-(3-ethoxyanilino)-3-oxopropanoic acid
CID 62231404

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The IUPAC name of N-(3-ethoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide (CID 80597546) is N-(3-ethoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-(3-ethoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-(3-ethoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide is CCOc1cccc(NC(=O)C2(/C(N)=N/O)CC2)c1.
What is the InChIKey of N-(3-ethoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The InChIKey is HXQFLUSINDGBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-19-10-5-3-4-9(8-10)15-12(17)13(6-7-13)11(14)16-18/h3-5,8,18H,2,6-7H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-(3-ethoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
N-(3-ethoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide has a molecular weight of 263.30 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 80597546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).