2-(N'-hydroxycarbamimidoyl)-3-methyl-N-quinolin-8-ylbutanamide

C15H18N4O2 — CID 76925148

IUPAC2-(N'-hydroxycarbamimidoyl)-3-methyl-N-quinolin-8-ylbutanamide
SMILESCC(C)C(C(=O)Nc1cccc2cccnc12)C(N)=NO
InChIInChI=1S/C15H18N4O2/c1-9(2)12(14(16)19-21)15(20)18-11-7-3-5-10-6-4-8-17-13(10)11/h3-9,12,21H,1-2H3,(H2,16,19)(H,18,20)
InChIKeyJOVUOEZDPPJHHY-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.19
Rot. Bonds4

About 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-quinolin-8-ylbutanamide

2-(N'-hydroxycarbamimidoyl)-3-methyl-N-quinolin-8-ylbutanamide (PubChem CID 76925148) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-quinolin-8-ylbutanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-quinolin-8-ylbutanamide
PubChem CID76925148
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-quinolin-8-ylbutanamide
SMILESCC(C)C(C(=O)Nc1cccc2cccnc12)C(N)=NO
InChIInChI=1S/C15H18N4O2/c1-9(2)12(14(16)19-21)15(20)18-11-7-3-5-10-6-4-8-17-13(10)11/h3-9,12,21H,1-2H3,(H2,16,19)(H,18,20)
InChIKeyJOVUOEZDPPJHHY-UHFFFAOYSA-N
XLogP2.19
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.19
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

(2S)-2-amino-3-methyl-N-quinolin-8-ylbutanamide
CID 22690765
(2S)-2-(dimethylamino)-N-quinolin-8-ylpropanamide
CID 59003766
(2R)-2-amino-N-quinolin-8-ylpentanamide
CID 103813268
(2R,3S)-2,3-diphenyl-N-quinolin-8-ylbutanamide
CID 132555346
1-(2-hydroxypropyl)-3-quinolin-8-ylurea
CID 47032842
(2S)-3-methyl-2-(phenylcarbamoylamino)-N-quinolin-8-ylbutanamide
CID 9107572
(3Z)-3-amino-N-(5-chloroquinolin-8-yl)-3-hydroxyimino-2-methylpropanamide
CID 116785317
(3R)-3-(4-bromophenyl)-2-[(1S)-1-(4-bromophenyl)ethyl]-N-quinolin-8-ylbutanamide
CID 132555355
N-(3-bromoquinolin-8-yl)-2-carbamothioyl-3-methylbutanamide
CID 116784582
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide
CID 76925473
2-[ethoxy(methoxy)methyl]-3-methyl-N-quinolin-8-ylbutanamide
CID 102340503
2-(4-chloro-3,5-dimethylphenoxy)-N-quinolin-8-ylpropanamide
CID 20895141

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-quinolin-8-ylbutanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-quinolin-8-ylbutanamide (CID 76925148) is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-quinolin-8-ylbutanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-quinolin-8-ylbutanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-quinolin-8-ylbutanamide is CC(C)C(C(=O)Nc1cccc2cccnc12)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-quinolin-8-ylbutanamide?
The InChIKey is JOVUOEZDPPJHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-9(2)12(14(16)19-21)15(20)18-11-7-3-5-10-6-4-8-17-13(10)11/h3-9,12,21H,1-2H3,(H2,16,19)(H,18,20).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-quinolin-8-ylbutanamide?
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-quinolin-8-ylbutanamide has a molecular weight of 286.33 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-quinolin-8-ylbutanamide is sourced from PubChem (CID 76925148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).