sodium;7-(diethylamino)-4-(phenylmethylamino)-1H-naphthalen-2-one;2-methylpropane

C25H33N2NaO — CID 168985612

IUPACsodium;7-(diethylamino)-4-(phenylmethylamino)-1H-naphthalen-2-one;2-methylpropane
SMILESCC(C)C.CCN(CC)c1ccc2c(c1)CC(=O)C=C2NCc1[c-]cccc1.[Na+]
InChIInChI=1S/C21H23N2O.C4H10.Na/c1-3-23(4-2)18-10-11-20-17(12-18)13-19(24)14-21(20)22-15-16-8-6-5-7-9-16;1-4(2)3;/h5-8,10-12,14,22H,3-4,13,15H2,1-2H3;4H,1-3H3;/q-1;;+1
InChIKeyCIIGXYUQQBGRJY-UHFFFAOYSA-N
MW400.54 g/mol
LogP2.26
Rot. Bonds6

About sodium;7-(diethylamino)-4-(phenylmethylamino)-1H-naphthalen-2-one;2-methylpropane

sodium;7-(diethylamino)-4-(phenylmethylamino)-1H-naphthalen-2-one;2-methylpropane (PubChem CID 168985612) has the molecular formula C25H33N2NaO and a molecular weight of 400.54 g/mol. Its IUPAC name is sodium;7-(diethylamino)-4-(phenylmethylamino)-1H-naphthalen-2-one;2-methylpropane.

Molecular Properties

Compound Namesodium;7-(diethylamino)-4-(phenylmethylamino)-1H-naphthalen-2-one;2-methylpropane
PubChem CID168985612
Molecular FormulaC25H33N2NaO
Molecular Weight400.54 g/mol
Exact Mass400.25
IUPAC Namesodium;7-(diethylamino)-4-(phenylmethylamino)-1H-naphthalen-2-one;2-methylpropane
SMILESCC(C)C.CCN(CC)c1ccc2c(c1)CC(=O)C=C2NCc1[c-]cccc1.[Na+]
InChIInChI=1S/C21H23N2O.C4H10.Na/c1-3-23(4-2)18-10-11-20-17(12-18)13-19(24)14-21(20)22-15-16-8-6-5-7-9-16;1-4(2)3;/h5-8,10-12,14,22H,3-4,13,15H2,1-2H3;4H,1-3H3;/q-1;;+1
InChIKeyCIIGXYUQQBGRJY-UHFFFAOYSA-N
XLogP2.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[(6-aminocyclohexa-1,5-dien-3-yn-1-yl)methylamino]-7-(diethylamino)-1H-naphthalen-2-one
CID 168985616
7-(diethylamino)-4-methyl-1H-naphthalen-2-one
CID 146187300
N,N-diethyl-6-methyl-9H-fluoren-2-amine
CID 67711573
7-(diethylamino)-3-(oxomethylidene)-4H-chromen-2-one
CID 141320582
5'-chloro-3'-(diethylamino)-7-(1-phenylethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 90389531
5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid
CID 146305575
N,N'-bis[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]oxamide
CID 101429831
(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-6-(diethylamino)-3H-inden-1-one
CID 167483103
2-(1-benzhydrylpiperidin-4-yl)-6-(diethylamino)-3,4-dihydroisoquinolin-1-one
CID 164880578
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-N,N-diethylaniline
CID 66511663
CID 136683407
CID 136683407
3-(diethylamino)benzo[b]phenazine-6,11-dione
CID 4080326

Frequently Asked Questions

What is the IUPAC name of sodium;7-(diethylamino)-4-(phenylmethylamino)-1H-naphthalen-2-one;2-methylpropane?
The IUPAC name of sodium;7-(diethylamino)-4-(phenylmethylamino)-1H-naphthalen-2-one;2-methylpropane (CID 168985612) is sodium;7-(diethylamino)-4-(phenylmethylamino)-1H-naphthalen-2-one;2-methylpropane.
What is the SMILES notation for sodium;7-(diethylamino)-4-(phenylmethylamino)-1H-naphthalen-2-one;2-methylpropane?
The canonical SMILES for sodium;7-(diethylamino)-4-(phenylmethylamino)-1H-naphthalen-2-one;2-methylpropane is CC(C)C.CCN(CC)c1ccc2c(c1)CC(=O)C=C2NCc1[c-]cccc1.[Na+].
What is the InChIKey of sodium;7-(diethylamino)-4-(phenylmethylamino)-1H-naphthalen-2-one;2-methylpropane?
The InChIKey is CIIGXYUQQBGRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N2O.C4H10.Na/c1-3-23(4-2)18-10-11-20-17(12-18)13-19(24)14-21(20)22-15-16-8-6-5-7-9-16;1-4(2)3;/h5-8,10-12,14,22H,3-4,13,15H2,1-2H3;4H,1-3H3;/q-1;;+1.
What are the key properties of sodium;7-(diethylamino)-4-(phenylmethylamino)-1H-naphthalen-2-one;2-methylpropane?
sodium;7-(diethylamino)-4-(phenylmethylamino)-1H-naphthalen-2-one;2-methylpropane has a molecular weight of 400.54 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;7-(diethylamino)-4-(phenylmethylamino)-1H-naphthalen-2-one;2-methylpropane is sourced from PubChem (CID 168985612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).