8-(1,3-benzodioxol-4-ylmethyl)-3-(cyclohexylmethyl)-1-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C25H35N3O4 — CID 23109436

IUPAC8-(1,3-benzodioxol-4-ylmethyl)-3-(cyclohexylmethyl)-1-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCCN1C(=O)N(CC2CCCCC2)C(=O)C12CCN(Cc1cccc3c1OCO3)CC2
InChIInChI=1S/C25H35N3O4/c1-2-13-28-24(30)27(16-19-7-4-3-5-8-19)23(29)25(28)11-14-26(15-12-25)17-20-9-6-10-21-22(20)32-18-31-21/h6,9-10,19H,2-5,7-8,11-18H2,1H3
InChIKeyAZTTVBCKQJICLQ-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.00
Rot. Bonds6

About 8-(1,3-benzodioxol-4-ylmethyl)-3-(cyclohexylmethyl)-1-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(1,3-benzodioxol-4-ylmethyl)-3-(cyclohexylmethyl)-1-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 23109436) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-4-ylmethyl)-3-(cyclohexylmethyl)-1-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(1,3-benzodioxol-4-ylmethyl)-3-(cyclohexylmethyl)-1-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID23109436
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name8-(1,3-benzodioxol-4-ylmethyl)-3-(cyclohexylmethyl)-1-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCCN1C(=O)N(CC2CCCCC2)C(=O)C12CCN(Cc1cccc3c1OCO3)CC2
InChIInChI=1S/C25H35N3O4/c1-2-13-28-24(30)27(16-19-7-4-3-5-8-19)23(29)25(28)11-14-26(15-12-25)17-20-9-6-10-21-22(20)32-18-31-21/h6,9-10,19H,2-5,7-8,11-18H2,1H3
InChIKeyAZTTVBCKQJICLQ-UHFFFAOYSA-N
XLogP4.00
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclohexylmethyl)-8-(3-phenylpropyl)-1-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 23109454
3-(cyclohexylmethyl)-1-propyl-8-[(2,4,6-trimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 23109342
1-(1,3-benzodioxol-4-ylmethyl)-4-ethylpiperazine
CID 70905419
3-(cyclohexylmethyl)-8-(5-hydroxypentyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 23109373
8-[(2,3-difluorophenyl)methyl]-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26134386
1-(1,3-benzodioxol-4-ylmethyl)-4-(3-methylphenyl)piperazine
CID 3495000
2-[3-[3-(cyclobutylmethyl)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid
CID 24896558
6-(1,3-benzodioxol-4-ylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 128994628
8-benzyl-4-butylidene-3-(cyclohexylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 69054457
3-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one
CID 22678356
N-(1,3-benzodioxol-4-ylmethyl)-1-[(2-methylphenyl)methyl]piperidin-4-amine
CID 56796579
(3R)-1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 21064089

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-4-ylmethyl)-3-(cyclohexylmethyl)-1-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(1,3-benzodioxol-4-ylmethyl)-3-(cyclohexylmethyl)-1-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 23109436) is 8-(1,3-benzodioxol-4-ylmethyl)-3-(cyclohexylmethyl)-1-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(1,3-benzodioxol-4-ylmethyl)-3-(cyclohexylmethyl)-1-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(1,3-benzodioxol-4-ylmethyl)-3-(cyclohexylmethyl)-1-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCCN1C(=O)N(CC2CCCCC2)C(=O)C12CCN(Cc1cccc3c1OCO3)CC2.
What is the InChIKey of 8-(1,3-benzodioxol-4-ylmethyl)-3-(cyclohexylmethyl)-1-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is AZTTVBCKQJICLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-2-13-28-24(30)27(16-19-7-4-3-5-8-19)23(29)25(28)11-14-26(15-12-25)17-20-9-6-10-21-22(20)32-18-31-21/h6,9-10,19H,2-5,7-8,11-18H2,1H3.
What are the key properties of 8-(1,3-benzodioxol-4-ylmethyl)-3-(cyclohexylmethyl)-1-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(1,3-benzodioxol-4-ylmethyl)-3-(cyclohexylmethyl)-1-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 441.57 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-4-ylmethyl)-3-(cyclohexylmethyl)-1-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 23109436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).