N,4-dimethylaniline;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbaldehyde

C25H32N4O — CID 142463560

IUPACN,4-dimethylaniline;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbaldehyde
SMILESCNc1ccc(C)cc1.Cc1cc(C=O)n(Cc2cccc(N3CCCCC3)n2)c1
InChIInChI=1S/C17H21N3O.C8H11N/c1-14-10-16(13-21)20(11-14)12-15-6-5-7-17(18-15)19-8-3-2-4-9-19;1-7-3-5-8(9-2)6-4-7/h5-7,10-11,13H,2-4,8-9,12H2,1H3;3-6,9H,1-2H3
InChIKeyBKATVQXMQQUDBO-UHFFFAOYSA-N
MW404.56 g/mol
LogP5.08
Rot. Bonds5

About N,4-dimethylaniline;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbaldehyde

N,4-dimethylaniline;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbaldehyde (PubChem CID 142463560) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is N,4-dimethylaniline;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound NameN,4-dimethylaniline;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbaldehyde
PubChem CID142463560
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC NameN,4-dimethylaniline;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbaldehyde
SMILESCNc1ccc(C)cc1.Cc1cc(C=O)n(Cc2cccc(N3CCCCC3)n2)c1
InChIInChI=1S/C17H21N3O.C8H11N/c1-14-10-16(13-21)20(11-14)12-15-6-5-7-17(18-15)19-8-3-2-4-9-19;1-7-3-5-8(9-2)6-4-7/h5-7,10-11,13H,2-4,8-9,12H2,1H3;3-6,9H,1-2H3
InChIKeyBKATVQXMQQUDBO-UHFFFAOYSA-N
XLogP5.08
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,4-dimethylaniline;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,4-dimethylaniline;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbaldehyde?
The IUPAC name of N,4-dimethylaniline;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbaldehyde (CID 142463560) is N,4-dimethylaniline;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for N,4-dimethylaniline;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbaldehyde?
The canonical SMILES for N,4-dimethylaniline;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbaldehyde is CNc1ccc(C)cc1.Cc1cc(C=O)n(Cc2cccc(N3CCCCC3)n2)c1.
What is the InChIKey of N,4-dimethylaniline;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbaldehyde?
The InChIKey is BKATVQXMQQUDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O.C8H11N/c1-14-10-16(13-21)20(11-14)12-15-6-5-7-17(18-15)19-8-3-2-4-9-19;1-7-3-5-8(9-2)6-4-7/h5-7,10-11,13H,2-4,8-9,12H2,1H3;3-6,9H,1-2H3.
What are the key properties of N,4-dimethylaniline;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbaldehyde?
N,4-dimethylaniline;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbaldehyde has a molecular weight of 404.56 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethylaniline;4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 142463560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).