4-amino-1-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)-3-methoxybutan-1-one;dihydrochloride

C21H35Cl2N3O2 — CID 120597300

IUPAC4-amino-1-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)-3-methoxybutan-1-one;dihydrochloride
SMILESCOC(CN)CC(=O)N1CCN(Cc2ccccc2)C2(CCCCC2)C1.Cl.Cl
InChIInChI=1S/C21H33N3O2.2ClH/c1-26-19(15-22)14-20(25)23-12-13-24(16-18-8-4-2-5-9-18)21(17-23)10-6-3-7-11-21;;/h2,4-5,8-9,19H,3,6-7,10-17,22H2,1H3;2*1H
InChIKeyRGQLPVQQHOJEGF-UHFFFAOYSA-N
MW432.44 g/mol
LogP3.24
Rot. Bonds6

About 4-amino-1-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)-3-methoxybutan-1-one;dihydrochloride

4-amino-1-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)-3-methoxybutan-1-one;dihydrochloride (PubChem CID 120597300) has the molecular formula C21H35Cl2N3O2 and a molecular weight of 432.44 g/mol. Its IUPAC name is 4-amino-1-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)-3-methoxybutan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-amino-1-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)-3-methoxybutan-1-one;dihydrochloride
PubChem CID120597300
Molecular FormulaC21H35Cl2N3O2
Molecular Weight432.44 g/mol
Exact Mass431.21
IUPAC Name4-amino-1-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)-3-methoxybutan-1-one;dihydrochloride
SMILESCOC(CN)CC(=O)N1CCN(Cc2ccccc2)C2(CCCCC2)C1.Cl.Cl
InChIInChI=1S/C21H33N3O2.2ClH/c1-26-19(15-22)14-20(25)23-12-13-24(16-18-8-4-2-5-9-18)21(17-23)10-6-3-7-11-21;;/h2,4-5,8-9,19H,3,6-7,10-17,22H2,1H3;2*1H
InChIKeyRGQLPVQQHOJEGF-UHFFFAOYSA-N
XLogP3.24
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-amino-1-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)-3-methoxybutan-1-one;dihydrochloride with MolForge

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Related Compounds

4-amino-3-methoxy-1-(3-methyl-3-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 120592389
4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 120594946
4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one
CID 120587104
tert-butyl 4-benzyl-4,7-diazaspiro[2.5]octane-7-carboxylate
CID 66888528
1-(1-benzyl-1,9-diazaspiro[4.5]decan-9-yl)-2-(4-chlorophenyl)ethanone
CID 131647501
(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)-morpholin-2-ylmethanone
CID 119895647
4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 120588726
tert-butyl 1-benzyl-1,6-diazaspiro[3.3]heptane-6-carboxylate;hydrochloride
CID 138109545
4-amino-3-methoxy-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 120595004
2-(5-benzyl-2,5-diazaspiro[3.4]octan-2-yl)-3-hydroxybutanamide
CID 139371259
5-benzyl-2-oxa-5,8-diazaspiro[3.5]nonane-8-carboxylic acid
CID 137480761
4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one
CID 120588727

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)-3-methoxybutan-1-one;dihydrochloride?
The IUPAC name of 4-amino-1-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)-3-methoxybutan-1-one;dihydrochloride (CID 120597300) is 4-amino-1-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)-3-methoxybutan-1-one;dihydrochloride.
What is the SMILES notation for 4-amino-1-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)-3-methoxybutan-1-one;dihydrochloride?
The canonical SMILES for 4-amino-1-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)-3-methoxybutan-1-one;dihydrochloride is COC(CN)CC(=O)N1CCN(Cc2ccccc2)C2(CCCCC2)C1.Cl.Cl.
What is the InChIKey of 4-amino-1-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)-3-methoxybutan-1-one;dihydrochloride?
The InChIKey is RGQLPVQQHOJEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2.2ClH/c1-26-19(15-22)14-20(25)23-12-13-24(16-18-8-4-2-5-9-18)21(17-23)10-6-3-7-11-21;;/h2,4-5,8-9,19H,3,6-7,10-17,22H2,1H3;2*1H.
What are the key properties of 4-amino-1-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)-3-methoxybutan-1-one;dihydrochloride?
4-amino-1-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)-3-methoxybutan-1-one;dihydrochloride has a molecular weight of 432.44 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)-3-methoxybutan-1-one;dihydrochloride is sourced from PubChem (CID 120597300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).