3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carbaldehyde

C13H18N2O — CID 22561750

IUPAC3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carbaldehyde
SMILESCc1[nH]c(C=O)c(C)c1C1=CCN(C)CC1
InChIInChI=1S/C13H18N2O/c1-9-12(8-16)14-10(2)13(9)11-4-6-15(3)7-5-11/h4,8,14H,5-7H2,1-3H3
InChIKeySGMUBNUHQOZUKD-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.16
Rot. Bonds2

About 3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carbaldehyde

3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carbaldehyde (PubChem CID 22561750) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carbaldehyde
PubChem CID22561750
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carbaldehyde
SMILESCc1[nH]c(C=O)c(C)c1C1=CCN(C)CC1
InChIInChI=1S/C13H18N2O/c1-9-12(8-16)14-10(2)13(9)11-4-6-15(3)7-5-11/h4,8,14H,5-7H2,1-3H3
InChIKeySGMUBNUHQOZUKD-UHFFFAOYSA-N
XLogP2.16
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carbaldehyde (CID 22561750) is 3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carbaldehyde is Cc1[nH]c(C=O)c(C)c1C1=CCN(C)CC1.
What is the InChIKey of 3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carbaldehyde?
The InChIKey is SGMUBNUHQOZUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-9-12(8-16)14-10(2)13(9)11-4-6-15(3)7-5-11/h4,8,14H,5-7H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carbaldehyde?
3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carbaldehyde has a molecular weight of 218.30 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 22561750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).