2-[4-(diethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione

C25H29N3O2 — CID 40524529

IUPAC2-[4-(diethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESCCN(CC)c1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H29N3O2/c1-3-27(4-2)19-14-12-18(13-15-19)26-22-23(28-16-8-5-9-17-28)25(30)21-11-7-6-10-20(21)24(22)29/h6-7,10-15,26H,3-5,8-9,16-17H2,1-2H3
InChIKeyKOBAWBCJWYJCMG-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.72
Rot. Bonds6

About 2-[4-(diethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione

2-[4-(diethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione (PubChem CID 40524529) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[4-(diethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-(diethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
PubChem CID40524529
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name2-[4-(diethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESCCN(CC)c1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H29N3O2/c1-3-27(4-2)19-14-12-18(13-15-19)26-22-23(28-16-8-5-9-17-28)25(30)21-11-7-6-10-20(21)24(22)29/h6-7,10-15,26H,3-5,8-9,16-17H2,1-2H3
InChIKeyKOBAWBCJWYJCMG-UHFFFAOYSA-N
XLogP4.72
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

methane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
CID 159705780
2-(4-chloroanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
CID 2847809
2-(benzotriazol-1-yl)-3-[4-(diethylamino)anilino]naphthalene-1,4-dione
CID 3787535
2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]anilino]-3-pyrrolidin-1-ylnaphthalene-1,4-dione
CID 5339647
1-[4-[(1,4-dioxo-3-pyrrolidin-1-ylnaphthalen-2-yl)amino]phenyl]-1-(2-methoxyethyl)urea
CID 70033512
ethyl N-(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)carbamate
CID 4154822
N-[4-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)sulfamoyl]phenyl]acetamide
CID 3594745
2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 3887932
2-(N-ethylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
CID 2847034
methyl 2-[(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)amino]benzoate
CID 4245334
2-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
CID 635448
2-[4-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
CID 5380098

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione?
The IUPAC name of 2-[4-(diethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione (CID 40524529) is 2-[4-(diethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[4-(diethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-[4-(diethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione is CCN(CC)c1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[4-(diethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione?
The InChIKey is KOBAWBCJWYJCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-3-27(4-2)19-14-12-18(13-15-19)26-22-23(28-16-8-5-9-17-28)25(30)21-11-7-6-10-20(21)24(22)29/h6-7,10-15,26H,3-5,8-9,16-17H2,1-2H3.
What are the key properties of 2-[4-(diethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione?
2-[4-(diethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione has a molecular weight of 403.53 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 40524529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).