N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide

C14H20ClN3O2 — CID 76979761

IUPACN-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
SMILESCCC(C(=O)N(C)C(C)c1cccc(Cl)c1)C(N)=NO
InChIInChI=1S/C14H20ClN3O2/c1-4-12(13(16)17-20)14(19)18(3)9(2)10-6-5-7-11(15)8-10/h5-9,12,20H,4H2,1-3H3,(H2,16,17)
InChIKeySKSYINUMFLVPBZ-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.63
Rot. Bonds5

About N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide

N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide (PubChem CID 76979761) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
PubChem CID76979761
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
SMILESCCC(C(=O)N(C)C(C)c1cccc(Cl)c1)C(N)=NO
InChIInChI=1S/C14H20ClN3O2/c1-4-12(13(16)17-20)14(19)18(3)9(2)10-6-5-7-11(15)8-10/h5-9,12,20H,4H2,1-3H3,(H2,16,17)
InChIKeySKSYINUMFLVPBZ-UHFFFAOYSA-N
XLogP2.63
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.63
H-Bond Donors ≤ 52
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-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N-methylpentanamide
CID 62983984
N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76926301
(2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 93469731
(2R)-2-amino-N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-phenylacetamide
CID 61157254
2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 62984154
N-[1-(3-chlorophenyl)ethyl]-3-(ethylamino)-N,2-dimethylpropanamide
CID 62852041
3-[1-(3-chlorophenyl)ethyl-methylamino]-N'-hydroxypentanimidamide
CID 55140663
ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate
CID 62979257
N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926302
1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea
CID 62979523
2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
CID 62984958
3-amino-N-[1-(4-chlorophenyl)ethyl]-3-hydroxyimino-N,2-dimethylpropanamide
CID 76979825

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide (CID 76979761) is N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide is CCC(C(=O)N(C)C(C)c1cccc(Cl)c1)C(N)=NO.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
The InChIKey is SKSYINUMFLVPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-4-12(13(16)17-20)14(19)18(3)9(2)10-6-5-7-11(15)8-10/h5-9,12,20H,4H2,1-3H3,(H2,16,17).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide has a molecular weight of 297.79 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide is sourced from PubChem (CID 76979761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).