4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile

C16H23N3O — CID 81299428

IUPAC4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile
SMILESCOc1ccc(C#N)c(NCC(C)N2CCCCC2)c1
InChIInChI=1S/C16H23N3O/c1-13(19-8-4-3-5-9-19)12-18-16-10-15(20-2)7-6-14(16)11-17/h6-7,10,13,18H,3-5,8-9,12H2,1-2H3
InChIKeyISEJUQVPFSXHCJ-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.85
Rot. Bonds5

About 4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile

4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile (PubChem CID 81299428) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile
PubChem CID81299428
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile
SMILESCOc1ccc(C#N)c(NCC(C)N2CCCCC2)c1
InChIInChI=1S/C16H23N3O/c1-13(19-8-4-3-5-9-19)12-18-16-10-15(20-2)7-6-14(16)11-17/h6-7,10,13,18H,3-5,8-9,12H2,1-2H3
InChIKeyISEJUQVPFSXHCJ-UHFFFAOYSA-N
XLogP2.85
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-2-(2-piperidin-1-ylpropylamino)benzoic acid
CID 81300803
2-[2-(azepan-1-yl)ethylamino]-4-methoxybenzonitrile
CID 81303360
4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
CID 113282602
2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile
CID 81306634
3-(2-pyrrolidin-1-ylpropylamino)pyridine-4-carbonitrile
CID 114287768
3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid
CID 81299735
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile
CID 81306719
2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile
CID 81303362
3-chloro-4-(2-piperidin-1-ylpropylamino)benzonitrile
CID 63093620
2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile
CID 104594310
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile?
The IUPAC name of 4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile (CID 81299428) is 4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile.
What is the SMILES notation for 4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile?
The canonical SMILES for 4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile is COc1ccc(C#N)c(NCC(C)N2CCCCC2)c1.
What is the InChIKey of 4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile?
The InChIKey is ISEJUQVPFSXHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-13(19-8-4-3-5-9-19)12-18-16-10-15(20-2)7-6-14(16)11-17/h6-7,10,13,18H,3-5,8-9,12H2,1-2H3.
What are the key properties of 4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile?
4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile has a molecular weight of 273.38 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile is sourced from PubChem (CID 81299428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).