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

C15H22ClN3O2 — CID 76979752

IUPACN-[1-(2-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
SMILESCC(C)C(C(=O)N(C)C(C)c1ccccc1Cl)C(N)=NO
InChIInChI=1S/C15H22ClN3O2/c1-9(2)13(14(17)18-21)15(20)19(4)10(3)11-7-5-6-8-12(11)16/h5-10,13,21H,1-4H3,(H2,17,18)
InChIKeyJWXSTCJVHNVHNX-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.88
Rot. Bonds5

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

N-[1-(2-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide (PubChem CID 76979752) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
PubChem CID76979752
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
SMILESCC(C)C(C(=O)N(C)C(C)c1ccccc1Cl)C(N)=NO
InChIInChI=1S/C15H22ClN3O2/c1-9(2)13(14(17)18-21)15(20)19(4)10(3)11-7-5-6-8-12(11)16/h5-10,13,21H,1-4H3,(H2,17,18)
InChIKeyJWXSTCJVHNVHNX-UHFFFAOYSA-N
XLogP2.88
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.88
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-(2-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 62986265
N-[(2-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
CID 76925096
N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-sulfanylpropanamide
CID 107029047
N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-(methylamino)propanamide
CID 55097238
(2R)-2-amino-N-[1-(2-chlorophenyl)ethyl]-N,4-dimethylpentanamide
CID 104903057
2-amino-N-[1-(2-chlorophenyl)ethyl]-N-methylpentanamide
CID 54870533
N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
CID 76925668
1-[1-(2-chlorophenyl)ethyl]-1,3-dimethylurea
CID 47306890
2-(N'-hydroxycarbamimidoyl)-N-(1-hydroxypropan-2-yl)-N,3-dimethylbutanamide
CID 104553323
(2R)-2-amino-N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-N-methylpropanamide
CID 124682219
N-[1-(2-chlorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 62729337
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-(2-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide (CID 76979752) is N-[1-(2-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide is CC(C)C(C(=O)N(C)C(C)c1ccccc1Cl)C(N)=NO.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide?
The InChIKey is JWXSTCJVHNVHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-9(2)13(14(17)18-21)15(20)19(4)10(3)11-7-5-6-8-12(11)16/h5-10,13,21H,1-4H3,(H2,17,18).
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide?
N-[1-(2-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide has a molecular weight of 311.81 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide is sourced from PubChem (CID 76979752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).