1-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-pyridin-2-ylethyl)cyclopropane-1-carboxamide

C12H16N4O2 — CID 80597057

IUPAC1-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-pyridin-2-ylethyl)cyclopropane-1-carboxamide
SMILESCC(NC(=O)C1(/C(N)=N/O)CC1)c1ccccn1
InChIInChI=1S/C12H16N4O2/c1-8(9-4-2-3-7-14-9)15-11(17)12(5-6-12)10(13)16-18/h2-4,7-8,18H,5-6H2,1H3,(H2,13,16)(H,15,17)
InChIKeyRJUUYRPTQXUQTF-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.79
Rot. Bonds4

About 1-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-pyridin-2-ylethyl)cyclopropane-1-carboxamide

1-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-pyridin-2-ylethyl)cyclopropane-1-carboxamide (PubChem CID 80597057) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-pyridin-2-ylethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-pyridin-2-ylethyl)cyclopropane-1-carboxamide
PubChem CID80597057
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name1-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-pyridin-2-ylethyl)cyclopropane-1-carboxamide
SMILESCC(NC(=O)C1(/C(N)=N/O)CC1)c1ccccn1
InChIInChI=1S/C12H16N4O2/c1-8(9-4-2-3-7-14-9)15-11(17)12(5-6-12)10(13)16-18/h2-4,7-8,18H,5-6H2,1H3,(H2,13,16)(H,15,17)
InChIKeyRJUUYRPTQXUQTF-UHFFFAOYSA-N
XLogP0.79
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.79
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

4-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-2-ylethyl)oxane-4-carboxamide
CID 76919981
1-amino-N-(1-pyridin-2-ylethyl)cyclobutane-1-carboxamide
CID 81179767
1-(4-aminophenyl)-N-[(1R)-1-pyridin-2-ylethyl]cyclopropane-1-carboxamide
CID 103930614
1-(N'-hydroxycarbamimidoyl)-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide
CID 77045292
1-cyano-N-(1-pyridin-2-ylethyl)cyclohexane-1-carboxamide
CID 61463136
N-[1-(3-bromophenyl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80597244
N-[1-(2-chlorophenyl)ethyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76921408
6-amino-7,7-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 104985291
2-(1-aminocyclopentyl)-N-(1-pyridin-2-ylethyl)acetamide
CID 64686366
2-bromo-N-[(1S)-1-pyridin-2-ylethyl]acetamide
CID 81401514
N-[(1R)-1-pyridin-2-ylethyl]propanamide
CID 59509331
1-(N'-hydroxycarbamimidoyl)-N-[1-(2H-tetrazol-5-yl)ethyl]cyclopropane-1-carboxamide
CID 80597791

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-pyridin-2-ylethyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-pyridin-2-ylethyl)cyclopropane-1-carboxamide (CID 80597057) is 1-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-pyridin-2-ylethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-pyridin-2-ylethyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-pyridin-2-ylethyl)cyclopropane-1-carboxamide is CC(NC(=O)C1(/C(N)=N/O)CC1)c1ccccn1.
What is the InChIKey of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-pyridin-2-ylethyl)cyclopropane-1-carboxamide?
The InChIKey is RJUUYRPTQXUQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8(9-4-2-3-7-14-9)15-11(17)12(5-6-12)10(13)16-18/h2-4,7-8,18H,5-6H2,1H3,(H2,13,16)(H,15,17).
What are the key properties of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-pyridin-2-ylethyl)cyclopropane-1-carboxamide?
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-pyridin-2-ylethyl)cyclopropane-1-carboxamide has a molecular weight of 248.29 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-pyridin-2-ylethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 80597057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).