2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylcyclopentyl)methyl]butanamide

C13H25N3O2 — CID 63831085

IUPAC2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylcyclopentyl)methyl]butanamide
SMILESCC(C)C(C(=O)NCC1(C)CCCC1)/C(N)=N/O
InChIInChI=1S/C13H25N3O2/c1-9(2)10(11(14)16-18)12(17)15-8-13(3)6-4-5-7-13/h9-10,18H,4-8H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyVKOMDAREXLBDIT-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.70
Rot. Bonds5

About 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylcyclopentyl)methyl]butanamide

2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylcyclopentyl)methyl]butanamide (PubChem CID 63831085) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylcyclopentyl)methyl]butanamide.

Molecular Properties

Compound Name2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylcyclopentyl)methyl]butanamide
PubChem CID63831085
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylcyclopentyl)methyl]butanamide
SMILESCC(C)C(C(=O)NCC1(C)CCCC1)/C(N)=N/O
InChIInChI=1S/C13H25N3O2/c1-9(2)10(11(14)16-18)12(17)15-8-13(3)6-4-5-7-13/h9-10,18H,4-8H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyVKOMDAREXLBDIT-UHFFFAOYSA-N
XLogP1.70
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.70
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-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylcyclopentyl)methyl]butanamide?
The IUPAC name of 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylcyclopentyl)methyl]butanamide (CID 63831085) is 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylcyclopentyl)methyl]butanamide.
What is the SMILES notation for 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylcyclopentyl)methyl]butanamide?
The canonical SMILES for 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylcyclopentyl)methyl]butanamide is CC(C)C(C(=O)NCC1(C)CCCC1)/C(N)=N/O.
What is the InChIKey of 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylcyclopentyl)methyl]butanamide?
The InChIKey is VKOMDAREXLBDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-9(2)10(11(14)16-18)12(17)15-8-13(3)6-4-5-7-13/h9-10,18H,4-8H2,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylcyclopentyl)methyl]butanamide?
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylcyclopentyl)methyl]butanamide has a molecular weight of 255.36 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylcyclopentyl)methyl]butanamide is sourced from PubChem (CID 63831085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).