3a-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-4H-isoindole-1,3-dione

C24H30N2O3 — CID 19895757

IUPAC3a-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-4H-isoindole-1,3-dione
SMILESCCCN(CCC12CC=CC=C1C(=O)NC2=O)C1CCc2c(cccc2OC)C1
InChIInChI=1S/C24H30N2O3/c1-3-14-26(18-10-11-19-17(16-18)7-6-9-21(19)29-2)15-13-24-12-5-4-8-20(24)22(27)25-23(24)28/h4-9,18H,3,10-16H2,1-2H3,(H,25,27,28)
InChIKeyLUKQBTLJSNXVSH-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.18
Rot. Bonds7

About 3a-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-4H-isoindole-1,3-dione

3a-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-4H-isoindole-1,3-dione (PubChem CID 19895757) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3a-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-4H-isoindole-1,3-dione.

Molecular Properties

Compound Name3a-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-4H-isoindole-1,3-dione
PubChem CID19895757
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name3a-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-4H-isoindole-1,3-dione
SMILESCCCN(CCC12CC=CC=C1C(=O)NC2=O)C1CCc2c(cccc2OC)C1
InChIInChI=1S/C24H30N2O3/c1-3-14-26(18-10-11-19-17(16-18)7-6-9-21(19)29-2)15-13-24-12-5-4-8-20(24)22(27)25-23(24)28/h4-9,18H,3,10-16H2,1-2H3,(H,25,27,28)
InChIKeyLUKQBTLJSNXVSH-UHFFFAOYSA-N
XLogP3.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-N-(2-phenylethyl)-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 12581206
(2R)-N-benzyl-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10063953
N-(cyclopropylmethyl)-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 19761690
5-methoxy-N-pentyl-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine;oxalic acid
CID 90668689
(2S)-5-(2-methoxyphenyl)-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 11187960
(2R)-5-methoxy-N-(piperidin-4-ylmethyl)-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 172562626
5-methoxy-N-(piperidin-4-ylmethyl)-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 172562601
6-[2-[6-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride
CID 22906129
5-methoxy-N-(2-thiophen-2-ylethyl)-N-(3,3,3-trideuteriopropyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 71752120
N-(cyclopropylmethyl)-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine;N-(cyclopropylmethyl)-5-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 158457147
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] benzoate
CID 118668198
6-methoxy-5-nitro-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 13186869

Frequently Asked Questions

What is the IUPAC name of 3a-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-4H-isoindole-1,3-dione?
The IUPAC name of 3a-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-4H-isoindole-1,3-dione (CID 19895757) is 3a-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-4H-isoindole-1,3-dione.
What is the SMILES notation for 3a-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-4H-isoindole-1,3-dione?
The canonical SMILES for 3a-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-4H-isoindole-1,3-dione is CCCN(CCC12CC=CC=C1C(=O)NC2=O)C1CCc2c(cccc2OC)C1.
What is the InChIKey of 3a-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-4H-isoindole-1,3-dione?
The InChIKey is LUKQBTLJSNXVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-3-14-26(18-10-11-19-17(16-18)7-6-9-21(19)29-2)15-13-24-12-5-4-8-20(24)22(27)25-23(24)28/h4-9,18H,3,10-16H2,1-2H3,(H,25,27,28).
What are the key properties of 3a-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-4H-isoindole-1,3-dione?
3a-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-4H-isoindole-1,3-dione has a molecular weight of 394.52 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[2-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]-4H-isoindole-1,3-dione is sourced from PubChem (CID 19895757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).