4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile

C19H27N3O — CID 131640622

IUPAC4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile
SMILESCN(C)C1CCOC2(CCN(Cc3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C19H27N3O/c1-21(2)18-7-12-23-19(13-18)8-10-22(11-9-19)15-17-5-3-16(14-20)4-6-17/h3-6,18H,7-13,15H2,1-2H3
InChIKeyWSMBACUGVNHYGW-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.63
Rot. Bonds3

About 4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile

4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile (PubChem CID 131640622) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile
PubChem CID131640622
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile
SMILESCN(C)C1CCOC2(CCN(Cc3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C19H27N3O/c1-21(2)18-7-12-23-19(13-18)8-10-22(11-9-19)15-17-5-3-16(14-20)4-6-17/h3-6,18H,7-13,15H2,1-2H3
InChIKeyWSMBACUGVNHYGW-UHFFFAOYSA-N
XLogP2.63
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile
CID 133139578
(4S)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 98895506
N-[(4S)-9-[(4-cyanophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide
CID 98897002
(3R)-8-[(4-fluorophenyl)methyl]-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97371282
4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile
CID 118001381
8-[(4-methoxyphenyl)methyl]-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131639696
(5S,9S)-2-[(2-chlorophenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine
CID 124806617
3-[[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 97487811
(3R)-8-(furan-3-ylmethyl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97371272
(5S,9S)-2-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine
CID 124810413
3-[[(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 97487706
3-[9-[(3-cyano-4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea
CID 133141859

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile (CID 131640622) is 4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile is CN(C)C1CCOC2(CCN(Cc3ccc(C#N)cc3)CC2)C1.
What is the InChIKey of 4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The InChIKey is WSMBACUGVNHYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-21(2)18-7-12-23-19(13-18)8-10-22(11-9-19)15-17-5-3-16(14-20)4-6-17/h3-6,18H,7-13,15H2,1-2H3.
What are the key properties of 4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile has a molecular weight of 313.44 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile is sourced from PubChem (CID 131640622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).