N-[4-cyano-1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-N-(4-methoxyphenyl)formamide

C26H25N3O2 — CID 101037571

IUPACN-[4-cyano-1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-N-(4-methoxyphenyl)formamide
SMILESCOc1ccc(N(C=O)C2(C#N)CCN(C3Cc4cccc5cccc3c45)CC2)cc1
InChIInChI=1S/C26H25N3O2/c1-31-22-10-8-21(9-11-22)29(18-30)26(17-27)12-14-28(15-13-26)24-16-20-6-2-4-19-5-3-7-23(24)25(19)20/h2-11,18,24H,12-16H2,1H3
InChIKeyGTDJUEIESAQDGR-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.47
Rot. Bonds5

About N-[4-cyano-1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-N-(4-methoxyphenyl)formamide

N-[4-cyano-1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-N-(4-methoxyphenyl)formamide (PubChem CID 101037571) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[4-cyano-1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-N-(4-methoxyphenyl)formamide.

Molecular Properties

Compound NameN-[4-cyano-1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-N-(4-methoxyphenyl)formamide
PubChem CID101037571
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC NameN-[4-cyano-1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-N-(4-methoxyphenyl)formamide
SMILESCOc1ccc(N(C=O)C2(C#N)CCN(C3Cc4cccc5cccc3c45)CC2)cc1
InChIInChI=1S/C26H25N3O2/c1-31-22-10-8-21(9-11-22)29(18-30)26(17-27)12-14-28(15-13-26)24-16-20-6-2-4-19-5-3-7-23(24)25(19)20/h2-11,18,24H,12-16H2,1H3
InChIKeyGTDJUEIESAQDGR-UHFFFAOYSA-N
XLogP4.47
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-N-(4-methoxyphenyl)formamide?
The IUPAC name of N-[4-cyano-1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-N-(4-methoxyphenyl)formamide (CID 101037571) is N-[4-cyano-1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-N-(4-methoxyphenyl)formamide.
What is the SMILES notation for N-[4-cyano-1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-N-(4-methoxyphenyl)formamide?
The canonical SMILES for N-[4-cyano-1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-N-(4-methoxyphenyl)formamide is COc1ccc(N(C=O)C2(C#N)CCN(C3Cc4cccc5cccc3c45)CC2)cc1.
What is the InChIKey of N-[4-cyano-1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-N-(4-methoxyphenyl)formamide?
The InChIKey is GTDJUEIESAQDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-31-22-10-8-21(9-11-22)29(18-30)26(17-27)12-14-28(15-13-26)24-16-20-6-2-4-19-5-3-7-23(24)25(19)20/h2-11,18,24H,12-16H2,1H3.
What are the key properties of N-[4-cyano-1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-N-(4-methoxyphenyl)formamide?
N-[4-cyano-1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-N-(4-methoxyphenyl)formamide has a molecular weight of 411.51 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-N-(4-methoxyphenyl)formamide is sourced from PubChem (CID 101037571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).