N-(3-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide

C12H16ClN3O2 — CID 76926784

IUPACN-(3-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
SMILESCCCC(C(=O)Nc1cccc(Cl)c1)C(N)=NO
InChIInChI=1S/C12H16ClN3O2/c1-2-4-10(11(14)16-18)12(17)15-9-6-3-5-8(13)7-9/h3,5-7,10,18H,2,4H2,1H3,(H2,14,16)(H,15,17)
InChIKeyLLHSNYMUSOJENX-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.44
Rot. Bonds5

About N-(3-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide

N-(3-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide (PubChem CID 76926784) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
PubChem CID76926784
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC NameN-(3-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
SMILESCCCC(C(=O)Nc1cccc(Cl)c1)C(N)=NO
InChIInChI=1S/C12H16ClN3O2/c1-2-4-10(11(14)16-18)12(17)15-9-6-3-5-8(13)7-9/h3,5-7,10,18H,2,4H2,1H3,(H2,14,16)(H,15,17)
InChIKeyLLHSNYMUSOJENX-UHFFFAOYSA-N
XLogP2.44
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.44
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

N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926302
N-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926139
N-(4-acetamidophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926369
2-bromo-N-(3-chlorophenyl)pentanamide
CID 19256824
N-(2,3-dichlorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76925185
N-(2-ethylphenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76924737
2-(N'-hydroxycarbamimidoyl)-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 76924719
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
(2S)-2-amino-N-(3-chlorophenyl)butanamide;hydrochloride
CID 119262061
N-(2,6-dichloro-3-methylphenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76924711
2-(3-chloroanilino)-N'-hydroxybutanimidamide
CID 77026492
2-[(3-chlorophenyl)carbamoylamino]pentanoic acid
CID 43631122

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide?
The IUPAC name of N-(3-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide (CID 76926784) is N-(3-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide is CCCC(C(=O)Nc1cccc(Cl)c1)C(N)=NO.
What is the InChIKey of N-(3-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide?
The InChIKey is LLHSNYMUSOJENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-2-4-10(11(14)16-18)12(17)15-9-6-3-5-8(13)7-9/h3,5-7,10,18H,2,4H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-(3-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide?
N-(3-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide has a molecular weight of 269.73 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide is sourced from PubChem (CID 76926784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).