2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide

C16H29N3O2 — CID 77045551

IUPAC2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide
SMILESCC(C)C(C(=O)NC1C2(C)CCC(C2)C1(C)C)C(N)=NO
InChIInChI=1S/C16H29N3O2/c1-9(2)11(12(17)19-21)13(20)18-14-15(3,4)10-6-7-16(14,5)8-10/h9-11,14,21H,6-8H2,1-5H3,(H2,17,19)(H,18,20)
InChIKeyWZYWPOHTFIJWAO-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.34
Rot. Bonds4

About 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide

2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide (PubChem CID 77045551) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide
PubChem CID77045551
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide
SMILESCC(C)C(C(=O)NC1C2(C)CCC(C2)C1(C)C)C(N)=NO
InChIInChI=1S/C16H29N3O2/c1-9(2)11(12(17)19-21)13(20)18-14-15(3,4)10-6-7-16(14,5)8-10/h9-11,14,21H,6-8H2,1-5H3,(H2,17,19)(H,18,20)
InChIKeyWZYWPOHTFIJWAO-UHFFFAOYSA-N
XLogP2.34
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.34
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)-3-methyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide (CID 77045551) is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide is CC(C)C(C(=O)NC1C2(C)CCC(C2)C1(C)C)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide?
The InChIKey is WZYWPOHTFIJWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-9(2)11(12(17)19-21)13(20)18-14-15(3,4)10-6-7-16(14,5)8-10/h9-11,14,21H,6-8H2,1-5H3,(H2,17,19)(H,18,20).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide?
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide has a molecular weight of 295.43 g/mol, XLogP of 2.34, 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-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide is sourced from PubChem (CID 77045551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).