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

C14H20ClN3O2 — CID 76926302

IUPACN-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
SMILESCCCC(C(=O)NC(C)c1cccc(Cl)c1)C(N)=NO
InChIInChI=1S/C14H20ClN3O2/c1-3-5-12(13(16)18-20)14(19)17-9(2)10-6-4-7-11(15)8-10/h4,6-9,12,20H,3,5H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyGEUZSFREVFPALI-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.68
Rot. Bonds6

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

N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)pentanamide (PubChem CID 76926302) 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)pentanamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
PubChem CID76926302
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
SMILESCCCC(C(=O)NC(C)c1cccc(Cl)c1)C(N)=NO
InChIInChI=1S/C14H20ClN3O2/c1-3-5-12(13(16)18-20)14(19)17-9(2)10-6-4-7-11(15)8-10/h4,6-9,12,20H,3,5H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyGEUZSFREVFPALI-UHFFFAOYSA-N
XLogP2.68
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.68
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)butanamide
CID 76926301
(2S)-2-amino-N-[(1R)-1-(3-chlorophenyl)ethyl]pentanamide
CID 93467019
N-(3-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926784
2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]hexanamide
CID 81372543
1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea
CID 42952666
2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide
CID 81372048
2-(carbamoylamino)-N-[1-(3-chlorophenyl)ethyl]propanamide
CID 47097502
(2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid
CID 107566512
N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
CID 76979761
N-(2,3-dichlorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76925185
2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide
CID 113353557
2-amino-N-[1-(3-chlorophenyl)ethyl]-3-methoxypropanamide;hydrochloride
CID 120983262

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)pentanamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)pentanamide (CID 76926302) is N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)pentanamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)pentanamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)pentanamide is CCCC(C(=O)NC(C)c1cccc(Cl)c1)C(N)=NO.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)pentanamide?
The InChIKey is GEUZSFREVFPALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-3-5-12(13(16)18-20)14(19)17-9(2)10-6-4-7-11(15)8-10/h4,6-9,12,20H,3,5H2,1-2H3,(H2,16,18)(H,17,19).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)pentanamide?
N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)pentanamide has a molecular weight of 297.79 g/mol, XLogP of 2.68, 6 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)pentanamide is sourced from PubChem (CID 76926302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).