4-[2-(diethylamino)ethoxy]-N-methyl-2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]aniline

C25H31N3O2S — CID 143411810

IUPAC4-[2-(diethylamino)ethoxy]-N-methyl-2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]aniline
SMILES[H]/N=C(\c1cc(OCCN(CC)CC)ccc1NC)S(=C)(=O)c1cccc2ccccc12
InChIInChI=1S/C25H31N3O2S/c1-5-28(6-2)16-17-30-20-14-15-23(27-3)22(18-20)25(26)31(4,29)24-13-9-11-19-10-7-8-12-21(19)24/h7-15,18,26-27H,4-6,16-17H2,1-3H3/b26-25+
InChIKeyQDLXERZIAGWBMD-OCEACIFDSA-N
MW437.61 g/mol
LogP4.70
Rot. Bonds9

About 4-[2-(diethylamino)ethoxy]-N-methyl-2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]aniline

4-[2-(diethylamino)ethoxy]-N-methyl-2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]aniline (PubChem CID 143411810) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethoxy]-N-methyl-2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]aniline.

Molecular Properties

Compound Name4-[2-(diethylamino)ethoxy]-N-methyl-2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]aniline
PubChem CID143411810
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name4-[2-(diethylamino)ethoxy]-N-methyl-2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]aniline
SMILES[H]/N=C(\c1cc(OCCN(CC)CC)ccc1NC)S(=C)(=O)c1cccc2ccccc12
InChIInChI=1S/C25H31N3O2S/c1-5-28(6-2)16-17-30-20-14-15-23(27-3)22(18-20)25(26)31(4,29)24-13-9-11-19-10-7-8-12-21(19)24/h7-15,18,26-27H,4-6,16-17H2,1-3H3/b26-25+
InChIKeyQDLXERZIAGWBMD-OCEACIFDSA-N
XLogP4.70
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-(dimethylamino)ethoxy]-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline
CID 143411869
4-(2-aminoethoxy)-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline
CID 143411833
2-[4-(benzylamino)-3-(C-naphthalen-1-ylsulfonylcarbonimidoyl)phenoxy]ethyl 4-methylbenzenesulfonate
CID 89378366
2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]-4-(1-methylpiperidin-3-yl)oxyaniline
CID 143426556
2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-(3-pyrrolidin-1-ylpropoxy)aniline
CID 89378484
2-[ethyl(2-naphthalen-2-yloxyethyl)amino]acetic acid
CID 61011595
(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 42200566
3-[2-(diethylamino)ethoxy]benzo[b]acridine-12-carboxylic acid
CID 22071081
2-cyano-N-[[3-[2-(diethylamino)ethoxy]phenyl]methyl]acetamide
CID 22687978
3-[2-(diethylamino)ethoxy]-N,N-dimethylaniline
CID 58006190
2-(3-tert-butylphenoxy)-N,N-diethylethanamine
CID 20619676
N,N-diethyl-4-naphthalen-2-yloxybutan-1-amine
CID 5333118

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)ethoxy]-N-methyl-2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]aniline?
The IUPAC name of 4-[2-(diethylamino)ethoxy]-N-methyl-2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]aniline (CID 143411810) is 4-[2-(diethylamino)ethoxy]-N-methyl-2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]aniline.
What is the SMILES notation for 4-[2-(diethylamino)ethoxy]-N-methyl-2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]aniline?
The canonical SMILES for 4-[2-(diethylamino)ethoxy]-N-methyl-2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]aniline is [H]/N=C(\c1cc(OCCN(CC)CC)ccc1NC)S(=C)(=O)c1cccc2ccccc12.
What is the InChIKey of 4-[2-(diethylamino)ethoxy]-N-methyl-2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]aniline?
The InChIKey is QDLXERZIAGWBMD-OCEACIFDSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-5-28(6-2)16-17-30-20-14-15-23(27-3)22(18-20)25(26)31(4,29)24-13-9-11-19-10-7-8-12-21(19)24/h7-15,18,26-27H,4-6,16-17H2,1-3H3/b26-25+.
What are the key properties of 4-[2-(diethylamino)ethoxy]-N-methyl-2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]aniline?
4-[2-(diethylamino)ethoxy]-N-methyl-2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]aniline has a molecular weight of 437.61 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethoxy]-N-methyl-2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]aniline is sourced from PubChem (CID 143411810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).