[[3-(3-methylpentanoylamino)-1λ3-iodetane-1-carbonyl]amino]methyl piperidine-4-carboxylate

C17H30IN3O4 — CID 145413276

IUPAC[[3-(3-methylpentanoylamino)-1λ3-iodetane-1-carbonyl]amino]methyl piperidine-4-carboxylate
SMILESCCC(C)CC(=O)NC1CI(C(=O)NCOC(=O)C2CCNCC2)C1
InChIInChI=1S/C17H30IN3O4/c1-3-12(2)8-15(22)21-14-9-18(10-14)17(24)20-11-25-16(23)13-4-6-19-7-5-13/h12-14,19H,3-11H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyJTNHZWVDTOADGT-UHFFFAOYSA-N
MW467.35 g/mol
LogP1.64
Rot. Bonds8

About [[3-(3-methylpentanoylamino)-1λ3-iodetane-1-carbonyl]amino]methyl piperidine-4-carboxylate

[[3-(3-methylpentanoylamino)-1λ3-iodetane-1-carbonyl]amino]methyl piperidine-4-carboxylate (PubChem CID 145413276) has the molecular formula C17H30IN3O4 and a molecular weight of 467.35 g/mol. Its IUPAC name is [[3-(3-methylpentanoylamino)-1λ3-iodetane-1-carbonyl]amino]methyl piperidine-4-carboxylate.

Molecular Properties

Compound Name[[3-(3-methylpentanoylamino)-1λ3-iodetane-1-carbonyl]amino]methyl piperidine-4-carboxylate
PubChem CID145413276
Molecular FormulaC17H30IN3O4
Molecular Weight467.35 g/mol
Exact Mass467.13
IUPAC Name[[3-(3-methylpentanoylamino)-1λ3-iodetane-1-carbonyl]amino]methyl piperidine-4-carboxylate
SMILESCCC(C)CC(=O)NC1CI(C(=O)NCOC(=O)C2CCNCC2)C1
InChIInChI=1S/C17H30IN3O4/c1-3-12(2)8-15(22)21-14-9-18(10-14)17(24)20-11-25-16(23)13-4-6-19-7-5-13/h12-14,19H,3-11H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyJTNHZWVDTOADGT-UHFFFAOYSA-N
XLogP1.64
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze [[3-(3-methylpentanoylamino)-1λ3-iodetane-1-carbonyl]amino]methyl piperidine-4-carboxylate with MolForge

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Related Compounds

3-methyl-N-piperidin-4-ylpentanamide
CID 112703814
3-methyl-N-piperidin-4-ylhexanamide;hydrochloride
CID 119388134
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-methylpentanamide
CID 104982241
3-(3-methylpentanoylamino)cyclohexane-1-carboxylic acid
CID 114873705
3-methyl-N-(3-methylcyclopentyl)pentanamide
CID 114875354
3-amino-N-(azepan-4-yl)butanamide
CID 130643383
piperidin-4-ylmethyl piperidine-4-carboxylate
CID 162440838
piperidin-4-yl 2-methylbutanoate
CID 18987401
5-methyl-1-piperidin-4-ylheptan-3-one
CID 116563326
N-ethyl-N-(2-methylbutyl)piperidine-4-carboxamide
CID 79470658
4-methoxy-3-methyl-N-[(3S)-piperidin-3-yl]butanamide
CID 103866535
3,5,5-trimethyl-N-pyrrolidin-3-ylhexanamide
CID 43603556

Frequently Asked Questions

What is the IUPAC name of [[3-(3-methylpentanoylamino)-1λ3-iodetane-1-carbonyl]amino]methyl piperidine-4-carboxylate?
The IUPAC name of [[3-(3-methylpentanoylamino)-1λ3-iodetane-1-carbonyl]amino]methyl piperidine-4-carboxylate (CID 145413276) is [[3-(3-methylpentanoylamino)-1λ3-iodetane-1-carbonyl]amino]methyl piperidine-4-carboxylate.
What is the SMILES notation for [[3-(3-methylpentanoylamino)-1λ3-iodetane-1-carbonyl]amino]methyl piperidine-4-carboxylate?
The canonical SMILES for [[3-(3-methylpentanoylamino)-1λ3-iodetane-1-carbonyl]amino]methyl piperidine-4-carboxylate is CCC(C)CC(=O)NC1CI(C(=O)NCOC(=O)C2CCNCC2)C1.
What is the InChIKey of [[3-(3-methylpentanoylamino)-1λ3-iodetane-1-carbonyl]amino]methyl piperidine-4-carboxylate?
The InChIKey is JTNHZWVDTOADGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30IN3O4/c1-3-12(2)8-15(22)21-14-9-18(10-14)17(24)20-11-25-16(23)13-4-6-19-7-5-13/h12-14,19H,3-11H2,1-2H3,(H,20,24)(H,21,22).
What are the key properties of [[3-(3-methylpentanoylamino)-1λ3-iodetane-1-carbonyl]amino]methyl piperidine-4-carboxylate?
[[3-(3-methylpentanoylamino)-1λ3-iodetane-1-carbonyl]amino]methyl piperidine-4-carboxylate has a molecular weight of 467.35 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(3-methylpentanoylamino)-1λ3-iodetane-1-carbonyl]amino]methyl piperidine-4-carboxylate is sourced from PubChem (CID 145413276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).