4-anilino-3-(piperidin-1-ylmethyl)naphthalene-1,2-dione

C22H22N2O2 — CID 15632148

IUPAC4-anilino-3-(piperidin-1-ylmethyl)naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(Nc2ccccc2)=C1CN1CCCCC1
InChIInChI=1S/C22H22N2O2/c25-21-18-12-6-5-11-17(18)20(23-16-9-3-1-4-10-16)19(22(21)26)15-24-13-7-2-8-14-24/h1,3-6,9-12,23H,2,7-8,13-15H2
InChIKeyLWBRSUTWMLYDGH-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.76
Rot. Bonds4

About 4-anilino-3-(piperidin-1-ylmethyl)naphthalene-1,2-dione

4-anilino-3-(piperidin-1-ylmethyl)naphthalene-1,2-dione (PubChem CID 15632148) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-anilino-3-(piperidin-1-ylmethyl)naphthalene-1,2-dione.

Molecular Properties

Compound Name4-anilino-3-(piperidin-1-ylmethyl)naphthalene-1,2-dione
PubChem CID15632148
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name4-anilino-3-(piperidin-1-ylmethyl)naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(Nc2ccccc2)=C1CN1CCCCC1
InChIInChI=1S/C22H22N2O2/c25-21-18-12-6-5-11-17(18)20(23-16-9-3-1-4-10-16)19(22(21)26)15-24-13-7-2-8-14-24/h1,3-6,9-12,23H,2,7-8,13-15H2
InChIKeyLWBRSUTWMLYDGH-UHFFFAOYSA-N
XLogP3.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-2-(piperidin-1-ylmethyl)aniline
CID 162401807
anthracene-9,10-dione;bis(N-phenylaniline)
CID 174974438
[2-(morpholin-4-ylmethyl)-3,4-dioxonaphthalen-1-yl]-phenylazanium
CID 102059681
1-phenyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]hydrazine
CID 169384769
4-anilino-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 13417336
1-benzylazepane
CID 10954328
2-(4-chloroanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
CID 2847809
2-[4-(diethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
CID 40524529
3-(2-chloroanilino)-5,5-dimethyl-2-(piperidin-1-ylmethyl)cyclohex-2-en-1-one;hydrochloride
CID 3039942
6-benzyl-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one
CID 136683658
methane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
CID 159705780
N-benzyl-3-(piperidin-1-ylmethyl)aniline
CID 59121183

Frequently Asked Questions

What is the IUPAC name of 4-anilino-3-(piperidin-1-ylmethyl)naphthalene-1,2-dione?
The IUPAC name of 4-anilino-3-(piperidin-1-ylmethyl)naphthalene-1,2-dione (CID 15632148) is 4-anilino-3-(piperidin-1-ylmethyl)naphthalene-1,2-dione.
What is the SMILES notation for 4-anilino-3-(piperidin-1-ylmethyl)naphthalene-1,2-dione?
The canonical SMILES for 4-anilino-3-(piperidin-1-ylmethyl)naphthalene-1,2-dione is O=C1C(=O)c2ccccc2C(Nc2ccccc2)=C1CN1CCCCC1.
What is the InChIKey of 4-anilino-3-(piperidin-1-ylmethyl)naphthalene-1,2-dione?
The InChIKey is LWBRSUTWMLYDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c25-21-18-12-6-5-11-17(18)20(23-16-9-3-1-4-10-16)19(22(21)26)15-24-13-7-2-8-14-24/h1,3-6,9-12,23H,2,7-8,13-15H2.
What are the key properties of 4-anilino-3-(piperidin-1-ylmethyl)naphthalene-1,2-dione?
4-anilino-3-(piperidin-1-ylmethyl)naphthalene-1,2-dione has a molecular weight of 346.43 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3-(piperidin-1-ylmethyl)naphthalene-1,2-dione is sourced from PubChem (CID 15632148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).