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

C13H18ClN3O2 — CID 76926301

IUPACN-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(C(=O)NC(C)c1cccc(Cl)c1)C(N)=NO
InChIInChI=1S/C13H18ClN3O2/c1-3-11(12(15)17-19)13(18)16-8(2)9-5-4-6-10(14)7-9/h4-8,11,19H,3H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyXEEOOJJDOWEONS-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.29
Rot. Bonds5

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

N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide (PubChem CID 76926301) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
PubChem CID76926301
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(C(=O)NC(C)c1cccc(Cl)c1)C(N)=NO
InChIInChI=1S/C13H18ClN3O2/c1-3-11(12(15)17-19)13(18)16-8(2)9-5-4-6-10(14)7-9/h4-8,11,19H,3H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyXEEOOJJDOWEONS-UHFFFAOYSA-N
XLogP2.29
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.29
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-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
CID 76979761
2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide
CID 81372048
2-(carbamoylamino)-N-[1-(3-chlorophenyl)ethyl]propanamide
CID 47097502
(2S)-2-amino-N-[(1R)-1-(3-chlorophenyl)ethyl]pentanamide
CID 93467019
2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]hexanamide
CID 81372543
2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide
CID 113353557
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]butanamide
CID 81372858
2-amino-N-[1-(3-chlorophenyl)ethyl]-3-methoxypropanamide;hydrochloride
CID 120983262
4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methylbutanamide
CID 81086824
2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylbutanamide
CID 81371976
2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 3764710

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide (CID 76926301) is N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide is CCC(C(=O)NC(C)c1cccc(Cl)c1)C(N)=NO.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
The InChIKey is XEEOOJJDOWEONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-3-11(12(15)17-19)13(18)16-8(2)9-5-4-6-10(14)7-9/h4-8,11,19H,3H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide has a molecular weight of 283.76 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 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)butanamide is sourced from PubChem (CID 76926301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).