N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]acetamide

C9H18N4O — CID 139656045

IUPACN-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]acetamide
SMILES[H]/N=C(\N)N1CCC[C@@H](CNC(C)=O)C1
InChIInChI=1S/C9H18N4O/c1-7(14)12-5-8-3-2-4-13(6-8)9(10)11/h8H,2-6H2,1H3,(H3,10,11)(H,12,14)/t8-/m0/s1
InChIKeyHFRIJMDLCXZHIX-QMMMGPOBSA-N
MW198.27 g/mol
LogP-0.27
Rot. Bonds2

About N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]acetamide

N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]acetamide (PubChem CID 139656045) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]acetamide
PubChem CID139656045
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC NameN-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]acetamide
SMILES[H]/N=C(\N)N1CCC[C@@H](CNC(C)=O)C1
InChIInChI=1S/C9H18N4O/c1-7(14)12-5-8-3-2-4-13(6-8)9(10)11/h8H,2-6H2,1H3,(H3,10,11)(H,12,14)/t8-/m0/s1
InChIKeyHFRIJMDLCXZHIX-QMMMGPOBSA-N
XLogP-0.27
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[(3R)-1-[(2S)-2-aminopropanoyl]piperidin-3-yl]methyl]acetamide
CID 96554564
N-[[(3S)-1-[(2S)-2-aminopropanoyl]piperidin-3-yl]methyl]acetamide
CID 96554565
N-[[1-(1-aminocyclohexanecarbonyl)piperidin-3-yl]methyl]acetamide
CID 119301801
3-(acetamidomethyl)-N-[(2-ethylcyclohexyl)methyl]piperidine-1-carboxamide
CID 166236584
N-[[1-(2-amino-3-methylpentanoyl)piperidin-3-yl]methyl]acetamide
CID 119746034
N-[[1-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperidin-3-yl]methyl]acetamide
CID 119746028
N-[[(3S)-1-[(2R)-2-amino-2-phenylacetyl]piperidin-3-yl]methyl]acetamide
CID 124681917
(3S)-3-methoxypiperidine-1-carboximidamide
CID 129383624
3-methoxypiperidine-1-carboximidamide
CID 19089238
3-(methylaminomethyl)piperidine-1-carboxamide
CID 61204552
3-[[(2S)-2-(butylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoic acid
CID 67746314
N-[[(3S)-1-(2,2-dimethylpropyl)piperidin-3-yl]methyl]acetamide
CID 58877734

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]acetamide (CID 139656045) is N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]acetamide is [H]/N=C(\N)N1CCC[C@@H](CNC(C)=O)C1.
What is the InChIKey of N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]acetamide?
The InChIKey is HFRIJMDLCXZHIX-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18N4O/c1-7(14)12-5-8-3-2-4-13(6-8)9(10)11/h8H,2-6H2,1H3,(H3,10,11)(H,12,14)/t8-/m0/s1.
What are the key properties of N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]acetamide?
N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]acetamide has a molecular weight of 198.27 g/mol, XLogP of -0.27, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]acetamide is sourced from PubChem (CID 139656045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).