N-heptan-2-yl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

C13H27N3O2 — CID 76925990

IUPACN-heptan-2-yl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCCCCCC(C)NC(=O)C(C(N)=NO)C(C)C
InChIInChI=1S/C13H27N3O2/c1-5-6-7-8-10(4)15-13(17)11(9(2)3)12(14)16-18/h9-11,18H,5-8H2,1-4H3,(H2,14,16)(H,15,17)
InChIKeyDVGMFSPZABUZFX-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.09
Rot. Bonds8

About N-heptan-2-yl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

N-heptan-2-yl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (PubChem CID 76925990) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is N-heptan-2-yl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-heptan-2-yl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
PubChem CID76925990
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC NameN-heptan-2-yl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCCCCCC(C)NC(=O)C(C(N)=NO)C(C)C
InChIInChI=1S/C13H27N3O2/c1-5-6-7-8-10(4)15-13(17)11(9(2)3)12(14)16-18/h9-11,18H,5-8H2,1-4H3,(H2,14,16)(H,15,17)
InChIKeyDVGMFSPZABUZFX-UHFFFAOYSA-N
XLogP2.09
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Analyze N-heptan-2-yl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5-methylhexyl)butanamide
CID 113287774
(2R)-2-amino-N-heptan-2-ylpropanamide
CID 78972371
(2S)-2-amino-N-heptan-2-yl-3,3-dimethylbutanamide
CID 61154567
N,N'-di(heptan-2-yl)-2,3-dihydroxybutanediamide
CID 21340416
N-(3-ethylpentan-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77055856
N-[2-(carbamoylamino)ethyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 83112952
2-amino-N-octan-2-ylbutanamide
CID 43711439
N-(1-amino-1-hydroxyiminopropan-2-yl)decanamide
CID 77069097
N-(5-amino-5-oxopentyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 106240194
2-hydroxy-N-octadecan-2-ylpentadecanamide
CID 139787818
(2S)-2-amino-N-heptan-2-yl-3-methylpentanamide
CID 61173881
(2S)-2-(dimethylamino)-N-[(2R)-heptan-2-yl]-3-methylbutanamide
CID 97027520

Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The IUPAC name of N-heptan-2-yl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (CID 76925990) is N-heptan-2-yl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.
What is the SMILES notation for N-heptan-2-yl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The canonical SMILES for N-heptan-2-yl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is CCCCCC(C)NC(=O)C(C(N)=NO)C(C)C.
What is the InChIKey of N-heptan-2-yl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The InChIKey is DVGMFSPZABUZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-5-6-7-8-10(4)15-13(17)11(9(2)3)12(14)16-18/h9-11,18H,5-8H2,1-4H3,(H2,14,16)(H,15,17).
What are the key properties of N-heptan-2-yl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
N-heptan-2-yl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide has a molecular weight of 257.38 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is sourced from PubChem (CID 76925990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).