9-[[4-(2-aminoethyl)phenyl]methyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride

C21H35Cl2N3O — CID 154896501

IUPAC9-[[4-(2-aminoethyl)phenyl]methyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride
SMILESCC(C)N1CC2(CCC1=O)CCN(Cc1ccc(CCN)cc1)CC2.Cl.Cl
InChIInChI=1S/C21H33N3O.2ClH/c1-17(2)24-16-21(9-7-20(24)25)10-13-23(14-11-21)15-19-5-3-18(4-6-19)8-12-22;;/h3-6,17H,7-16,22H2,1-2H3;2*1H
InChIKeyAKJNWRNJMOSWCN-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.64
Rot. Bonds5

About 9-[[4-(2-aminoethyl)phenyl]methyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride

9-[[4-(2-aminoethyl)phenyl]methyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride (PubChem CID 154896501) has the molecular formula C21H35Cl2N3O and a molecular weight of 416.44 g/mol. Its IUPAC name is 9-[[4-(2-aminoethyl)phenyl]methyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride.

Molecular Properties

Compound Name9-[[4-(2-aminoethyl)phenyl]methyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride
PubChem CID154896501
Molecular FormulaC21H35Cl2N3O
Molecular Weight416.44 g/mol
Exact Mass415.22
IUPAC Name9-[[4-(2-aminoethyl)phenyl]methyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride
SMILESCC(C)N1CC2(CCC1=O)CCN(Cc1ccc(CCN)cc1)CC2.Cl.Cl
InChIInChI=1S/C21H33N3O.2ClH/c1-17(2)24-16-21(9-7-20(24)25)10-13-23(14-11-21)15-19-5-3-18(4-6-19)8-12-22;;/h3-6,17H,7-16,22H2,1-2H3;2*1H
InChIKeyAKJNWRNJMOSWCN-UHFFFAOYSA-N
XLogP3.64
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[9-[(4-cyanophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 72926826
9-[[3-(2-aminoethyl)phenyl]methyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
CID 70717744
(2S)-2-[3-oxo-9-[(5-propylfuran-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97147000
2-[9-[(2-ethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 70718478
9-[[3-(2-aminoethyl)phenyl]methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70719955
2-(3-methoxypropyl)-9-[(4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70778884
2-(3-hydroxypropyl)-9-[(4-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70751868
2-propan-2-yl-9-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72850853
2-benzyl-9-[(2R)-3-hydroxy-2-methylpropyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70740041
2-[4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]ethanamine
CID 79677288
4-[[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzamide
CID 70773528
2-(2-hydroxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70712571

Frequently Asked Questions

What is the IUPAC name of 9-[[4-(2-aminoethyl)phenyl]methyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride?
The IUPAC name of 9-[[4-(2-aminoethyl)phenyl]methyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride (CID 154896501) is 9-[[4-(2-aminoethyl)phenyl]methyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride.
What is the SMILES notation for 9-[[4-(2-aminoethyl)phenyl]methyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride?
The canonical SMILES for 9-[[4-(2-aminoethyl)phenyl]methyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride is CC(C)N1CC2(CCC1=O)CCN(Cc1ccc(CCN)cc1)CC2.Cl.Cl.
What is the InChIKey of 9-[[4-(2-aminoethyl)phenyl]methyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride?
The InChIKey is AKJNWRNJMOSWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O.2ClH/c1-17(2)24-16-21(9-7-20(24)25)10-13-23(14-11-21)15-19-5-3-18(4-6-19)8-12-22;;/h3-6,17H,7-16,22H2,1-2H3;2*1H.
What are the key properties of 9-[[4-(2-aminoethyl)phenyl]methyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride?
9-[[4-(2-aminoethyl)phenyl]methyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride has a molecular weight of 416.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(2-aminoethyl)phenyl]methyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride is sourced from PubChem (CID 154896501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).