N-[2-ethoxy-7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;N-methyl-1-(1-methylpiperidin-4-yl)methanamine

C29H36N4O3 — CID 162526930

IUPACN-[2-ethoxy-7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;N-methyl-1-(1-methylpiperidin-4-yl)methanamine
SMILESC=CC(=O)Nc1c(OCC)ccc2ccc(-c3cccc(C=O)n3)cc12.CNCC1CCN(C)CC1
InChIInChI=1S/C21H18N2O3.C8H18N2/c1-3-20(25)23-21-17-12-15(18-7-5-6-16(13-24)22-18)9-8-14(17)10-11-19(21)26-4-2;1-9-7-8-3-5-10(2)6-4-8/h3,5-13H,1,4H2,2H3,(H,23,25);8-9H,3-7H2,1-2H3
InChIKeyIBPPVWJFAFOFDH-UHFFFAOYSA-N
MW488.63 g/mol
LogP4.79
Rot. Bonds8

About N-[2-ethoxy-7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;N-methyl-1-(1-methylpiperidin-4-yl)methanamine

N-[2-ethoxy-7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;N-methyl-1-(1-methylpiperidin-4-yl)methanamine (PubChem CID 162526930) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is N-[2-ethoxy-7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;N-methyl-1-(1-methylpiperidin-4-yl)methanamine.

Molecular Properties

Compound NameN-[2-ethoxy-7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;N-methyl-1-(1-methylpiperidin-4-yl)methanamine
PubChem CID162526930
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC NameN-[2-ethoxy-7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;N-methyl-1-(1-methylpiperidin-4-yl)methanamine
SMILESC=CC(=O)Nc1c(OCC)ccc2ccc(-c3cccc(C=O)n3)cc12.CNCC1CCN(C)CC1
InChIInChI=1S/C21H18N2O3.C8H18N2/c1-3-20(25)23-21-17-12-15(18-7-5-6-16(13-24)22-18)9-8-14(17)10-11-19(21)26-4-2;1-9-7-8-3-5-10(2)6-4-8/h3,5-13H,1,4H2,2H3,(H,23,25);8-9H,3-7H2,1-2H3
InChIKeyIBPPVWJFAFOFDH-UHFFFAOYSA-N
XLogP4.79
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,1-dimethylpiperidin-4-amine;N-[7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;2-(methylamino)acetaldehyde
CID 162527654
6-[7-methoxy-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxylic acid
CID 162527363
6-[7-chloro-8-(prop-2-enoylamino)naphthalen-2-yl]-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide
CID 162527086
methyl 2-[[6-[7-(methoxymethyl)-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carbonyl]amino]acetate
CID 162526800
(3,4-diethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543155
2-chloro-N-[7-(4-formylpyrimidin-2-yl)naphthalen-1-yl]acetamide;N,1-dimethylpiperidin-4-amine
CID 162528198
6-[7-carbamoyl-8-(2-cyanoprop-2-enylamino)naphthalen-2-yl]-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2-carboxamide
CID 162526809
3-amino-N-(1-methyl-3,4-dihydro-2H-pyridin-5-yl)-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide
CID 162527100
[4-(methylaminomethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone;hydrochloride
CID 119543739
N,1-dimethylpiperidin-4-amine;2-[[[7-(4-formylpyrimidin-2-yl)-2-(methoxymethyl)naphthalen-1-yl]amino]methyl]prop-2-enenitrile
CID 162527877
6-ethoxy-N-[(1-methylpiperidin-4-yl)methyl]pyridin-2-amine
CID 63591478
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[(3S)-1-methylpiperidin-3-yl]pyridine-2-carboxamide
CID 162527301

Frequently Asked Questions

What is the IUPAC name of N-[2-ethoxy-7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;N-methyl-1-(1-methylpiperidin-4-yl)methanamine?
The IUPAC name of N-[2-ethoxy-7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;N-methyl-1-(1-methylpiperidin-4-yl)methanamine (CID 162526930) is N-[2-ethoxy-7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;N-methyl-1-(1-methylpiperidin-4-yl)methanamine.
What is the SMILES notation for N-[2-ethoxy-7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;N-methyl-1-(1-methylpiperidin-4-yl)methanamine?
The canonical SMILES for N-[2-ethoxy-7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;N-methyl-1-(1-methylpiperidin-4-yl)methanamine is C=CC(=O)Nc1c(OCC)ccc2ccc(-c3cccc(C=O)n3)cc12.CNCC1CCN(C)CC1.
What is the InChIKey of N-[2-ethoxy-7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;N-methyl-1-(1-methylpiperidin-4-yl)methanamine?
The InChIKey is IBPPVWJFAFOFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3.C8H18N2/c1-3-20(25)23-21-17-12-15(18-7-5-6-16(13-24)22-18)9-8-14(17)10-11-19(21)26-4-2;1-9-7-8-3-5-10(2)6-4-8/h3,5-13H,1,4H2,2H3,(H,23,25);8-9H,3-7H2,1-2H3.
What are the key properties of N-[2-ethoxy-7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;N-methyl-1-(1-methylpiperidin-4-yl)methanamine?
N-[2-ethoxy-7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;N-methyl-1-(1-methylpiperidin-4-yl)methanamine has a molecular weight of 488.63 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethoxy-7-(6-formyl-2-pyridinyl)naphthalen-1-yl]prop-2-enamide;N-methyl-1-(1-methylpiperidin-4-yl)methanamine is sourced from PubChem (CID 162526930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).