(3S)-1-butyl-3-(cyclohexylmethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C20H35N3O2 — CID 23577494

IUPAC(3S)-1-butyl-3-(cyclohexylmethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)N(C)C(=O)C12CCNCC2
InChIInChI=1S/C20H35N3O2/c1-3-4-14-23-18(24)17(15-16-8-6-5-7-9-16)22(2)19(25)20(23)10-12-21-13-11-20/h16-17,21H,3-15H2,1-2H3/t17-/m0/s1
InChIKeyUDHYNBKZTXOCKP-KRWDZBQOSA-N
MW349.52 g/mol
LogP2.55
Rot. Bonds5

About (3S)-1-butyl-3-(cyclohexylmethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione

(3S)-1-butyl-3-(cyclohexylmethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 23577494) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is (3S)-1-butyl-3-(cyclohexylmethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3S)-1-butyl-3-(cyclohexylmethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID23577494
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Name(3S)-1-butyl-3-(cyclohexylmethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)N(C)C(=O)C12CCNCC2
InChIInChI=1S/C20H35N3O2/c1-3-4-14-23-18(24)17(15-16-8-6-5-7-9-16)22(2)19(25)20(23)10-12-21-13-11-20/h16-17,21H,3-15H2,1-2H3/t17-/m0/s1
InChIKeyUDHYNBKZTXOCKP-KRWDZBQOSA-N
XLogP2.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 23577494) is (3S)-1-butyl-3-(cyclohexylmethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3S)-1-butyl-3-(cyclohexylmethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3S)-1-butyl-3-(cyclohexylmethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@H](CC2CCCCC2)N(C)C(=O)C12CCNCC2.
What is the InChIKey of (3S)-1-butyl-3-(cyclohexylmethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is UDHYNBKZTXOCKP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H35N3O2/c1-3-4-14-23-18(24)17(15-16-8-6-5-7-9-16)22(2)19(25)20(23)10-12-21-13-11-20/h16-17,21H,3-15H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-1-butyl-3-(cyclohexylmethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3S)-1-butyl-3-(cyclohexylmethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 349.52 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-3-(cyclohexylmethyl)-4-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 23577494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).