2-(N'-hydroxycarbamimidoyl)-N-(2-methylquinolin-8-yl)butanamide

C15H18N4O2 — CID 76978266

IUPAC2-(N'-hydroxycarbamimidoyl)-N-(2-methylquinolin-8-yl)butanamide
SMILESCCC(C(=O)Nc1cccc2ccc(C)nc12)C(N)=NO
InChIInChI=1S/C15H18N4O2/c1-3-11(14(16)19-21)15(20)18-12-6-4-5-10-8-7-9(2)17-13(10)12/h4-8,11,21H,3H2,1-2H3,(H2,16,19)(H,18,20)
InChIKeyGSIMMDCTVVRDDD-UHFFFAOYSA-N
MW286.34 g/mol
LogP2.25
Rot. Bonds4

About 2-(N'-hydroxycarbamimidoyl)-N-(2-methylquinolin-8-yl)butanamide

2-(N'-hydroxycarbamimidoyl)-N-(2-methylquinolin-8-yl)butanamide (PubChem CID 76978266) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-(2-methylquinolin-8-yl)butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-(2-methylquinolin-8-yl)butanamide
PubChem CID76978266
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-(2-methylquinolin-8-yl)butanamide
SMILESCCC(C(=O)Nc1cccc2ccc(C)nc12)C(N)=NO
InChIInChI=1S/C15H18N4O2/c1-3-11(14(16)19-21)15(20)18-12-6-4-5-10-8-7-9(2)17-13(10)12/h4-8,11,21H,3H2,1-2H3,(H2,16,19)(H,18,20)
InChIKeyGSIMMDCTVVRDDD-UHFFFAOYSA-N
XLogP2.25
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2,3-dimethylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925032
2-methyl-3-(methylamino)-N-(2-methylquinolin-8-yl)propanamide
CID 79201712
(2R)-2-amino-3,3-dimethyl-N-(2-methylquinolin-8-yl)butanamide
CID 103929864
2-(N'-hydroxycarbamimidoyl)-N-[(6-methyl-2-pyridinyl)methyl]butanamide
CID 76939038
N-(2-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 77034566
2-amino-N-(2-methylquinolin-8-yl)acetamide
CID 62952419
1-(2-hydroxypentyl)-3-(2-methylquinolin-8-yl)urea
CID 111431670
3-[(2-methylquinolin-8-yl)amino]-3-oxopropanoic acid
CID 62953963
N-(5-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76926207
N-(1,3-dimethylpyrazol-4-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 102806891
N-(2-fluoro-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76926222
1-(2-hydroxy-4-methylpentyl)-3-(2-methylquinolin-8-yl)urea
CID 111431668

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(2-methylquinolin-8-yl)butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(2-methylquinolin-8-yl)butanamide (CID 76978266) is 2-(N'-hydroxycarbamimidoyl)-N-(2-methylquinolin-8-yl)butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-(2-methylquinolin-8-yl)butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-(2-methylquinolin-8-yl)butanamide is CCC(C(=O)Nc1cccc2ccc(C)nc12)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-(2-methylquinolin-8-yl)butanamide?
The InChIKey is GSIMMDCTVVRDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-3-11(14(16)19-21)15(20)18-12-6-4-5-10-8-7-9(2)17-13(10)12/h4-8,11,21H,3H2,1-2H3,(H2,16,19)(H,18,20).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-(2-methylquinolin-8-yl)butanamide?
2-(N'-hydroxycarbamimidoyl)-N-(2-methylquinolin-8-yl)butanamide has a molecular weight of 286.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-(2-methylquinolin-8-yl)butanamide is sourced from PubChem (CID 76978266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).