3-[3-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]methyl]phenyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C26H31N3O2 — CID 167892371

IUPAC3-[3-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]methyl]phenyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCC(NCc1cccc(N2C(=O)NC3(CCCC3)C2=O)c1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C26H31N3O2/c1-18(21-12-11-20-8-2-3-9-22(20)16-21)27-17-19-7-6-10-23(15-19)29-24(30)26(28-25(29)31)13-4-5-14-26/h6-7,10-12,15-16,18,27H,2-5,8-9,13-14,17H2,1H3,(H,28,31)
InChIKeyLPPQGVNWBYGOTI-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.79
Rot. Bonds5

About 3-[3-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]methyl]phenyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[3-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]methyl]phenyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 167892371) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-[3-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]methyl]phenyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[3-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]methyl]phenyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID167892371
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name3-[3-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]methyl]phenyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCC(NCc1cccc(N2C(=O)NC3(CCCC3)C2=O)c1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C26H31N3O2/c1-18(21-12-11-20-8-2-3-9-22(20)16-21)27-17-19-7-6-10-23(15-19)29-24(30)26(28-25(29)31)13-4-5-14-26/h6-7,10-12,15-16,18,27H,2-5,8-9,13-14,17H2,1H3,(H,28,31)
InChIKeyLPPQGVNWBYGOTI-UHFFFAOYSA-N
XLogP4.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 43079812
N-(furan-3-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 62999731
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 9396712
4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 9396548
(1S)-N-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)ethanamine
CID 81361061
N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]acetamide
CID 45281463
6-[3-(aminomethyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 80578964
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 8951396
N-[(4-methyl-3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 91647369
3-(4-ethylphenyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 117062788
1-(5,6,7,8-tetrahydronaphthalen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 54885064
1-[3-[(propan-2-ylamino)methyl]phenyl]piperidin-2-one
CID 113352085

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]methyl]phenyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[3-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]methyl]phenyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 167892371) is 3-[3-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]methyl]phenyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[3-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]methyl]phenyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[3-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]methyl]phenyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is CC(NCc1cccc(N2C(=O)NC3(CCCC3)C2=O)c1)c1ccc2c(c1)CCCC2.
What is the InChIKey of 3-[3-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]methyl]phenyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is LPPQGVNWBYGOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-18(21-12-11-20-8-2-3-9-22(20)16-21)27-17-19-7-6-10-23(15-19)29-24(30)26(28-25(29)31)13-4-5-14-26/h6-7,10-12,15-16,18,27H,2-5,8-9,13-14,17H2,1H3,(H,28,31).
What are the key properties of 3-[3-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]methyl]phenyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[3-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]methyl]phenyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 417.55 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]methyl]phenyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 167892371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).