2-(N'-hydroxycarbamimidoyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)butanamide

C15H21N3O2 — CID 76939422

IUPAC2-(N'-hydroxycarbamimidoyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)butanamide
SMILESCCC(C(=O)NC1CCc2ccccc2C1)C(N)=NO
InChIInChI=1S/C15H21N3O2/c1-2-13(14(16)18-20)15(19)17-12-8-7-10-5-3-4-6-11(10)9-12/h3-6,12-13,20H,2,7-9H2,1H3,(H2,16,18)(H,17,19)
InChIKeyPEWUWUKSTFLFKB-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.43
Rot. Bonds4

About 2-(N'-hydroxycarbamimidoyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)butanamide

2-(N'-hydroxycarbamimidoyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)butanamide (PubChem CID 76939422) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)butanamide
PubChem CID76939422
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)butanamide
SMILESCCC(C(=O)NC1CCc2ccccc2C1)C(N)=NO
InChIInChI=1S/C15H21N3O2/c1-2-13(14(16)18-20)15(19)17-12-8-7-10-5-3-4-6-11(10)9-12/h3-6,12-13,20H,2,7-9H2,1H3,(H2,16,18)(H,17,19)
InChIKeyPEWUWUKSTFLFKB-UHFFFAOYSA-N
XLogP1.43
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.43
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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Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)butanamide (CID 76939422) is 2-(N'-hydroxycarbamimidoyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)butanamide is CCC(C(=O)NC1CCc2ccccc2C1)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)butanamide?
The InChIKey is PEWUWUKSTFLFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-2-13(14(16)18-20)15(19)17-12-8-7-10-5-3-4-6-11(10)9-12/h3-6,12-13,20H,2,7-9H2,1H3,(H2,16,18)(H,17,19).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)butanamide?
2-(N'-hydroxycarbamimidoyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)butanamide has a molecular weight of 275.35 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)butanamide is sourced from PubChem (CID 76939422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).