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

C12H17N3O2 — CID 62104147

IUPACN-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]butanamide
SMILESCCCC(=O)Nc1cc(/C(N)=N/O)ccc1C
InChIInChI=1S/C12H17N3O2/c1-3-4-11(16)14-10-7-9(12(13)15-17)6-5-8(10)2/h5-7,17H,3-4H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyRKUQLHPEBBPDLH-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.83
Rot. Bonds4

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

N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]butanamide (PubChem CID 62104147) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]butanamide.

Molecular Properties

Compound NameN-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]butanamide
PubChem CID62104147
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]butanamide
SMILESCCCC(=O)Nc1cc(/C(N)=N/O)ccc1C
InChIInChI=1S/C12H17N3O2/c1-3-4-11(16)14-10-7-9(12(13)15-17)6-5-8(10)2/h5-7,17H,3-4H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyRKUQLHPEBBPDLH-UHFFFAOYSA-N
XLogP1.83
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.83
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-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
CID 76935517
1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea
CID 79162284
butyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
CID 154299671
2-cyclohexyl-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]acetamide
CID 76935492
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4-iodobenzamide
CID 76935496
4-bromo-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]benzamide
CID 76935592
N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanamide
CID 107809829
3-bromo-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]benzamide
CID 76935570
5-ethyl-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-2-carboxamide
CID 79085708
N-(5-bromo-2-methylphenyl)butanamide
CID 43806329
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-3-carboxamide
CID 76935512
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4,5-dimethylthiophene-2-carboxamide
CID 77061535

Frequently Asked Questions

What is the IUPAC name of N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]butanamide?
The IUPAC name of N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]butanamide (CID 62104147) is N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]butanamide.
What is the SMILES notation for N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]butanamide?
The canonical SMILES for N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]butanamide is CCCC(=O)Nc1cc(/C(N)=N/O)ccc1C.
What is the InChIKey of N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]butanamide?
The InChIKey is RKUQLHPEBBPDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-4-11(16)14-10-7-9(12(13)15-17)6-5-8(10)2/h5-7,17H,3-4H2,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]butanamide?
N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]butanamide has a molecular weight of 235.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]butanamide is sourced from PubChem (CID 62104147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).