2,4-dichloro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide

C13H17Cl2N3O2 — CID 61134108

IUPAC2,4-dichloro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide
SMILESCCC(CC)(NC(=O)c1ccc(Cl)cc1Cl)/C(N)=N/O
InChIInChI=1S/C13H17Cl2N3O2/c1-3-13(4-2,12(16)18-20)17-11(19)9-6-5-8(14)7-10(9)15/h5-7,20H,3-4H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyCRDAUTRCHPCVDY-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.03
Rot. Bonds5

About 2,4-dichloro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide

2,4-dichloro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide (PubChem CID 61134108) has the molecular formula C13H17Cl2N3O2 and a molecular weight of 318.20 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide
PubChem CID61134108
Molecular FormulaC13H17Cl2N3O2
Molecular Weight318.20 g/mol
Exact Mass317.07
IUPAC Name2,4-dichloro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide
SMILESCCC(CC)(NC(=O)c1ccc(Cl)cc1Cl)/C(N)=N/O
InChIInChI=1S/C13H17Cl2N3O2/c1-3-13(4-2,12(16)18-20)17-11(19)9-6-5-8(14)7-10(9)15/h5-7,20H,3-4H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyCRDAUTRCHPCVDY-UHFFFAOYSA-N
XLogP3.03
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.03
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

2,4-dichloro-N-(1-chloro-2-methylbutan-2-yl)benzamide
CID 114303802
3-bromo-4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide
CID 107956471
2,6-difluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methylbenzamide
CID 82799670
2,5-dibromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]thiophene-3-carboxamide
CID 107965106
4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methoxybenzamide
CID 81289261
2,4-dichloro-N-(1-chloro-2-methylpropan-2-yl)benzamide
CID 114295303
2,4-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 821745
2,4-dichloro-N-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]benzamide
CID 175051329
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-1-benzofuran-3-carboxamide
CID 77020886
2-[(2,4-dichlorobenzoyl)amino]-2-methylpentanoic acid
CID 43618517
3-[(2,4-dichlorobenzoyl)amino]-2,2,3-trimethylbutanoic acid
CID 65261533
4-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 62044139

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide (CID 61134108) is 2,4-dichloro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide is CCC(CC)(NC(=O)c1ccc(Cl)cc1Cl)/C(N)=N/O.
What is the InChIKey of 2,4-dichloro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide?
The InChIKey is CRDAUTRCHPCVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O2/c1-3-13(4-2,12(16)18-20)17-11(19)9-6-5-8(14)7-10(9)15/h5-7,20H,3-4H2,1-2H3,(H2,16,18)(H,17,19).
What are the key properties of 2,4-dichloro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide?
2,4-dichloro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide has a molecular weight of 318.20 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide is sourced from PubChem (CID 61134108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).