3-[4-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile

C24H29N7O — CID 170740728

IUPAC3-[4-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
SMILESCN(C)CCOc1ccncc1-c1cccc(C#N)c1N1CCC(c2nncn2C)CC1
InChIInChI=1S/C24H29N7O/c1-29(2)13-14-32-22-7-10-26-16-21(22)20-6-4-5-19(15-25)23(20)31-11-8-18(9-12-31)24-28-27-17-30(24)3/h4-7,10,16-18H,8-9,11-14H2,1-3H3
InChIKeyYFAOKEBBZLQNMN-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.07
Rot. Bonds7

About 3-[4-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile

3-[4-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile (PubChem CID 170740728) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
PubChem CID170740728
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC Name3-[4-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
SMILESCN(C)CCOc1ccncc1-c1cccc(C#N)c1N1CCC(c2nncn2C)CC1
InChIInChI=1S/C24H29N7O/c1-29(2)13-14-32-22-7-10-26-16-21(22)20-6-4-5-19(15-25)23(20)31-11-8-18(9-12-31)24-28-27-17-30(24)3/h4-7,10,16-18H,8-9,11-14H2,1-3H3
InChIKeyYFAOKEBBZLQNMN-UHFFFAOYSA-N
XLogP3.07
TPSA83.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The IUPAC name of 3-[4-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile (CID 170740728) is 3-[4-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-[4-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile is CN(C)CCOc1ccncc1-c1cccc(C#N)c1N1CCC(c2nncn2C)CC1.
What is the InChIKey of 3-[4-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The InChIKey is YFAOKEBBZLQNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O/c1-29(2)13-14-32-22-7-10-26-16-21(22)20-6-4-5-19(15-25)23(20)31-11-8-18(9-12-31)24-28-27-17-30(24)3/h4-7,10,16-18H,8-9,11-14H2,1-3H3.
What are the key properties of 3-[4-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
3-[4-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile has a molecular weight of 431.54 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 170740728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).