[4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone

C21H33N3O4 — CID 118795693

IUPAC[4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
SMILESCOc1cc(C(=O)N2CCC3(CCN(C)CC3)C2)cc(OC)c1OCCCN
InChIInChI=1S/C21H33N3O4/c1-23-9-5-21(6-10-23)7-11-24(15-21)20(25)16-13-17(26-2)19(18(14-16)27-3)28-12-4-8-22/h13-14H,4-12,15,22H2,1-3H3
InChIKeyLUVKNJGSRVABFW-UHFFFAOYSA-N
MW391.51 g/mol
LogP1.99
Rot. Bonds7

About [4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone

[4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone (PubChem CID 118795693) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is [4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone.

Molecular Properties

Compound Name[4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
PubChem CID118795693
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Name[4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
SMILESCOc1cc(C(=O)N2CCC3(CCN(C)CC3)C2)cc(OC)c1OCCCN
InChIInChI=1S/C21H33N3O4/c1-23-9-5-21(6-10-23)7-11-24(15-21)20(25)16-13-17(26-2)19(18(14-16)27-3)28-12-4-8-22/h13-14H,4-12,15,22H2,1-3H3
InChIKeyLUVKNJGSRVABFW-UHFFFAOYSA-N
XLogP1.99
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone?
The IUPAC name of [4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone (CID 118795693) is [4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone.
What is the SMILES notation for [4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone?
The canonical SMILES for [4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone is COc1cc(C(=O)N2CCC3(CCN(C)CC3)C2)cc(OC)c1OCCCN.
What is the InChIKey of [4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone?
The InChIKey is LUVKNJGSRVABFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-23-9-5-21(6-10-23)7-11-24(15-21)20(25)16-13-17(26-2)19(18(14-16)27-3)28-12-4-8-22/h13-14H,4-12,15,22H2,1-3H3.
What are the key properties of [4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone?
[4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone has a molecular weight of 391.51 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone is sourced from PubChem (CID 118795693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).