2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide

C16H23N3O2 — CID 76925739

IUPAC2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide
SMILESCC(C)C(C(=O)Nc1cccc2c1CCCC2)C(N)=NO
InChIInChI=1S/C16H23N3O2/c1-10(2)14(15(17)19-21)16(20)18-13-9-5-7-11-6-3-4-8-12(11)13/h5,7,9-10,14,21H,3-4,6,8H2,1-2H3,(H2,17,19)(H,18,20)
InChIKeyZBWCAGFAAAYYAC-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.52
Rot. Bonds4

About 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide

2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide (PubChem CID 76925739) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide
PubChem CID76925739
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide
SMILESCC(C)C(C(=O)Nc1cccc2c1CCCC2)C(N)=NO
InChIInChI=1S/C16H23N3O2/c1-10(2)14(15(17)19-21)16(20)18-13-9-5-7-11-6-3-4-8-12(11)13/h5,7,9-10,14,21H,3-4,6,8H2,1-2H3,(H2,17,19)(H,18,20)
InChIKeyZBWCAGFAAAYYAC-UHFFFAOYSA-N
XLogP2.52
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.52
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

2-chloro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 18070040
(2S)-2-amino-3,3-dimethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide
CID 61147977
3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)butanoic acid
CID 116536577
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methylsulfanylphenyl)butanamide
CID 107645748
1-(1-cyclopropylethyl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 47133281
3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
CID 61180890
ethane;N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 178170556
6-amino-2-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)heptanamide
CID 65293239
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-quinolin-8-ylbutanamide
CID 76925148
(2R)-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid
CID 54991255
N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925915
2-piperazin-1-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 43130627

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide (CID 76925739) is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide is CC(C)C(C(=O)Nc1cccc2c1CCCC2)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide?
The InChIKey is ZBWCAGFAAAYYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-10(2)14(15(17)19-21)16(20)18-13-9-5-7-11-6-3-4-8-12(11)13/h5,7,9-10,14,21H,3-4,6,8H2,1-2H3,(H2,17,19)(H,18,20).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide?
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide has a molecular weight of 289.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide is sourced from PubChem (CID 76925739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).