3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile

C20H21ClN4O2 — CID 171772692

IUPAC3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2CCC3(CC2)OCCO3)cc1NCc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4O2/c21-16-3-1-15(2-4-16)13-23-18-11-17(14-24-19(18)12-22)25-7-5-20(6-8-25)26-9-10-27-20/h1-4,11,14,23H,5-10,13H2
InChIKeyTUQBCMITUJUPRT-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.56
Rot. Bonds4

About 3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile

3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile (PubChem CID 171772692) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile
PubChem CID171772692
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2CCC3(CC2)OCCO3)cc1NCc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4O2/c21-16-3-1-15(2-4-16)13-23-18-11-17(14-24-19(18)12-22)25-7-5-20(6-8-25)26-9-10-27-20/h1-4,11,14,23H,5-10,13H2
InChIKeyTUQBCMITUJUPRT-UHFFFAOYSA-N
XLogP3.56
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3,5-dimethoxyphenyl)methylamino]-5-morpholin-4-ylpyridine-2-carbonitrile
CID 146296026
N-[(4-chlorophenyl)methyl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-amine
CID 112918084
[6-[(4-chlorophenyl)methylamino]-3-pyridinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109156918
[5-[(4-chlorophenyl)methylamino]-2-pyridinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109190085
N-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]methyl]hydroxylamine
CID 12965960
N-[2-(4-chlorophenyl)ethyl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-amine
CID 112897124
8-[5-(4-chlorophenyl)pyrimidin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 3594725
2-(4-chlorophenyl)-N-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]acetamide
CID 113014067
N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline
CID 2870795
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 109190371
5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile
CID 158648561
2-(5-tert-butyl-4,5-dihydro-1H-imidazol-2-yl)-N-[(4-chlorophenyl)methyl]-5-morpholin-4-ylpyridin-3-amine
CID 171772748

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile (CID 171772692) is 3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile is N#Cc1ncc(N2CCC3(CC2)OCCO3)cc1NCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile?
The InChIKey is TUQBCMITUJUPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c21-16-3-1-15(2-4-16)13-23-18-11-17(14-24-19(18)12-22)25-7-5-20(6-8-25)26-9-10-27-20/h1-4,11,14,23H,5-10,13H2.
What are the key properties of 3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile?
3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile has a molecular weight of 384.87 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 171772692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).