N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]-5-methyloxolane-2-carboxamide

C14H19N3O3 — CID 81326859

IUPACN-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]-5-methyloxolane-2-carboxamide
SMILESCc1ccc(/C(N)=N/O)cc1NC(=O)C1CCC(C)O1
InChIInChI=1S/C14H19N3O3/c1-8-3-5-10(13(15)17-19)7-11(8)16-14(18)12-6-4-9(2)20-12/h3,5,7,9,12,19H,4,6H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyOVSHMXDFSFTYRA-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.60
Rot. Bonds3

About N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]-5-methyloxolane-2-carboxamide

N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]-5-methyloxolane-2-carboxamide (PubChem CID 81326859) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]-5-methyloxolane-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]-5-methyloxolane-2-carboxamide
PubChem CID81326859
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC NameN-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]-5-methyloxolane-2-carboxamide
SMILESCc1ccc(/C(N)=N/O)cc1NC(=O)C1CCC(C)O1
InChIInChI=1S/C14H19N3O3/c1-8-3-5-10(13(15)17-19)7-11(8)16-14(18)12-6-4-9(2)20-12/h3,5,7,9,12,19H,4,6H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyOVSHMXDFSFTYRA-UHFFFAOYSA-N
XLogP1.60
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.60
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-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 76935561
2-cyclohexyl-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]acetamide
CID 76935492
N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]butanamide
CID 62104147
4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid
CID 107812525
ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
CID 76935517
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4-iodobenzamide
CID 76935496
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-3-carboxamide
CID 76935512
(2S,5R)-5-(aminomethyl)-N-[5-(dimethylcarbamoyl)-2-methylphenyl]oxolane-2-carboxamide
CID 120787020
4-bromo-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]benzamide
CID 76935592
N-(2-bromo-4-methylphenyl)-5-methyloxolane-2-carboxamide
CID 81004083
1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea
CID 79162284
5-ethyl-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-2-carboxamide
CID 79085708

Frequently Asked Questions

What is the IUPAC name of N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]-5-methyloxolane-2-carboxamide?
The IUPAC name of N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]-5-methyloxolane-2-carboxamide (CID 81326859) is N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]-5-methyloxolane-2-carboxamide.
What is the SMILES notation for N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]-5-methyloxolane-2-carboxamide?
The canonical SMILES for N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]-5-methyloxolane-2-carboxamide is Cc1ccc(/C(N)=N/O)cc1NC(=O)C1CCC(C)O1.
What is the InChIKey of N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]-5-methyloxolane-2-carboxamide?
The InChIKey is OVSHMXDFSFTYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-8-3-5-10(13(15)17-19)7-11(8)16-14(18)12-6-4-9(2)20-12/h3,5,7,9,12,19H,4,6H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]-5-methyloxolane-2-carboxamide?
N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]-5-methyloxolane-2-carboxamide has a molecular weight of 277.32 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]-5-methyloxolane-2-carboxamide is sourced from PubChem (CID 81326859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).