N,1-dimethylpiperidin-4-amine;N-[7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;2-(methylamino)acetaldehyde

C29H37N5O3 — CID 162527654

IUPACN,1-dimethylpiperidin-4-amine;N-[7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;2-(methylamino)acetaldehyde
SMILESC=CC(=O)Nc1cccc2ccc(-c3cccc(C=O)n3)cc12.CNC1CCN(C)CC1.CNCC=O
InChIInChI=1S/C19H14N2O2.C7H16N2.C3H7NO/c1-2-19(23)21-18-8-3-5-13-9-10-14(11-16(13)18)17-7-4-6-15(12-22)20-17;1-8-7-3-5-9(2)6-4-7;1-4-2-3-5/h2-12H,1H2,(H,21,23);7-8H,3-6H2,1-2H3;3-4H,2H2,1H3
InChIKeyUKBQMEMCRFCCLX-UHFFFAOYSA-N
MW503.65 g/mol
LogP3.54
Rot. Bonds7

About N,1-dimethylpiperidin-4-amine;N-[7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;2-(methylamino)acetaldehyde

N,1-dimethylpiperidin-4-amine;N-[7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;2-(methylamino)acetaldehyde (PubChem CID 162527654) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is N,1-dimethylpiperidin-4-amine;N-[7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;2-(methylamino)acetaldehyde.

Molecular Properties

Compound NameN,1-dimethylpiperidin-4-amine;N-[7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;2-(methylamino)acetaldehyde
PubChem CID162527654
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC NameN,1-dimethylpiperidin-4-amine;N-[7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;2-(methylamino)acetaldehyde
SMILESC=CC(=O)Nc1cccc2ccc(-c3cccc(C=O)n3)cc12.CNC1CCN(C)CC1.CNCC=O
InChIInChI=1S/C19H14N2O2.C7H16N2.C3H7NO/c1-2-19(23)21-18-8-3-5-13-9-10-14(11-16(13)18)17-7-4-6-15(12-22)20-17;1-8-7-3-5-9(2)6-4-7;1-4-2-3-5/h2-12H,1H2,(H,21,23);7-8H,3-6H2,1-2H3;3-4H,2H2,1H3
InChIKeyUKBQMEMCRFCCLX-UHFFFAOYSA-N
XLogP3.54
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,1-dimethylpiperidin-4-amine;N-[7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;2-(methylamino)acetaldehyde?
The IUPAC name of N,1-dimethylpiperidin-4-amine;N-[7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;2-(methylamino)acetaldehyde (CID 162527654) is N,1-dimethylpiperidin-4-amine;N-[7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;2-(methylamino)acetaldehyde.
What is the SMILES notation for N,1-dimethylpiperidin-4-amine;N-[7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;2-(methylamino)acetaldehyde?
The canonical SMILES for N,1-dimethylpiperidin-4-amine;N-[7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;2-(methylamino)acetaldehyde is C=CC(=O)Nc1cccc2ccc(-c3cccc(C=O)n3)cc12.CNC1CCN(C)CC1.CNCC=O.
What is the InChIKey of N,1-dimethylpiperidin-4-amine;N-[7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;2-(methylamino)acetaldehyde?
The InChIKey is UKBQMEMCRFCCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2.C7H16N2.C3H7NO/c1-2-19(23)21-18-8-3-5-13-9-10-14(11-16(13)18)17-7-4-6-15(12-22)20-17;1-8-7-3-5-9(2)6-4-7;1-4-2-3-5/h2-12H,1H2,(H,21,23);7-8H,3-6H2,1-2H3;3-4H,2H2,1H3.
What are the key properties of N,1-dimethylpiperidin-4-amine;N-[7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;2-(methylamino)acetaldehyde?
N,1-dimethylpiperidin-4-amine;N-[7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;2-(methylamino)acetaldehyde has a molecular weight of 503.65 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethylpiperidin-4-amine;N-[7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;2-(methylamino)acetaldehyde is sourced from PubChem (CID 162527654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).