(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbaldehyde

C11H17N3O — CID 142002069

IUPAC(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbaldehyde
SMILESCc1nccn1C[C@@H]1CCCN(C=O)C1
InChIInChI=1S/C11H17N3O/c1-10-12-4-6-14(10)8-11-3-2-5-13(7-11)9-15/h4,6,9,11H,2-3,5,7-8H2,1H3/t11-/m1/s1
InChIKeyIJUDTSPNXSAWCE-LLVKDONJSA-N
MW207.28 g/mol
LogP1.06
Rot. Bonds3

About (3S)-3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbaldehyde

(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbaldehyde (PubChem CID 142002069) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is (3S)-3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbaldehyde
PubChem CID142002069
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbaldehyde
SMILESCc1nccn1C[C@@H]1CCCN(C=O)C1
InChIInChI=1S/C11H17N3O/c1-10-12-4-6-14(10)8-11-3-2-5-13(7-11)9-15/h4,6,9,11H,2-3,5,7-8H2,1H3/t11-/m1/s1
InChIKeyIJUDTSPNXSAWCE-LLVKDONJSA-N
XLogP1.06
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-4-oxobutanoic acid
CID 126451472
4-methyl-6-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]pyrimidine
CID 95829142
2-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]quinoxaline
CID 131918904
2-[[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methyl]-1H-benzimidazole
CID 46981224
4-methyl-5-[[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazole
CID 131934362
3-methyl-1-[[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methyl]imidazo[1,5-a]pyridine
CID 95707908
(3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;bis((3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);bis((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine)
CID 157430547
3-methyl-4-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine
CID 70745727
1-(azetidin-3-ylmethyl)-2-methylimidazole
CID 91812453
N,N-dimethyl-6-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]pyrazine-2-carboxamide
CID 131913909
4-[[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methyl]-2-propan-2-yl-1,3-oxazole
CID 131946531
[4-(3-hydroxy-3-methylbutyl)phenyl]-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 56909287

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbaldehyde?
The IUPAC name of (3S)-3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbaldehyde (CID 142002069) is (3S)-3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbaldehyde.
What is the SMILES notation for (3S)-3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbaldehyde?
The canonical SMILES for (3S)-3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbaldehyde is Cc1nccn1C[C@@H]1CCCN(C=O)C1.
What is the InChIKey of (3S)-3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbaldehyde?
The InChIKey is IJUDTSPNXSAWCE-LLVKDONJSA-N. The full InChI is InChI=1S/C11H17N3O/c1-10-12-4-6-14(10)8-11-3-2-5-13(7-11)9-15/h4,6,9,11H,2-3,5,7-8H2,1H3/t11-/m1/s1.
What are the key properties of (3S)-3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbaldehyde?
(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbaldehyde has a molecular weight of 207.28 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 142002069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).