N-[2-(4-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide

C13H18ClN3O2 — CID 76925228

IUPACN-[2-(4-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(C(=O)NCCc1ccc(Cl)cc1)C(N)=NO
InChIInChI=1S/C13H18ClN3O2/c1-2-11(12(15)17-19)13(18)16-8-7-9-3-5-10(14)6-4-9/h3-6,11,19H,2,7-8H2,1H3,(H2,15,17)(H,16,18)
InChIKeyYARHOJFVTGWNNC-UHFFFAOYSA-N
MW283.76 g/mol
LogP1.77
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide

N-[2-(4-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide (PubChem CID 76925228) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
PubChem CID76925228
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(C(=O)NCCc1ccc(Cl)cc1)C(N)=NO
InChIInChI=1S/C13H18ClN3O2/c1-2-11(12(15)17-19)13(18)16-8-7-9-3-5-10(14)6-4-9/h3-6,11,19H,2,7-8H2,1H3,(H2,15,17)(H,16,18)
InChIKeyYARHOJFVTGWNNC-UHFFFAOYSA-N
XLogP1.77
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.77
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-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylphenyl)ethyl]butanamide
CID 76939266
N-[2-(3-fluorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925067
(2R)-2-bromo-N-[2-(4-chlorophenyl)ethyl]butanamide
CID 92864169
(2R)-2-amino-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 78973575
(2R)-2-amino-N-[2-(4-chlorophenyl)ethyl]butanediamide
CID 83340796
2-amino-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide;hydrochloride
CID 119263480
methyl 2-[2-(4-bromophenyl)ethylcarbamoyl]butanoate
CID 115187958
3-amino-3-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]-2-methylpropanamide
CID 76924867
N-[2-(2-fluorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926629
2-(4-chlorophenyl)ethylcarbamic acid
CID 57014413
N-[2-(4-chlorophenyl)ethyl]butanamide
CID 60628099
1-[2-(4-chlorophenyl)ethyl]-2-propylguanidine
CID 62362687

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide (CID 76925228) is N-[2-(4-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide is CCC(C(=O)NCCc1ccc(Cl)cc1)C(N)=NO.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
The InChIKey is YARHOJFVTGWNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-2-11(12(15)17-19)13(18)16-8-7-9-3-5-10(14)6-4-9/h3-6,11,19H,2,7-8H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
N-[2-(4-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide has a molecular weight of 283.76 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide is sourced from PubChem (CID 76925228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).