4-methoxy-2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile

C17H25N3O — CID 81298843

IUPAC4-methoxy-2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile
SMILESCOc1ccc(C#N)c(N2CCCC(CNC(C)C)C2)c1
InChIInChI=1S/C17H25N3O/c1-13(2)19-11-14-5-4-8-20(12-14)17-9-16(21-3)7-6-15(17)10-18/h6-7,9,13-14,19H,4-5,8,11-12H2,1-3H3
InChIKeyXNTQRBVVKKTEBO-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.78
Rot. Bonds5

About 4-methoxy-2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile

4-methoxy-2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile (PubChem CID 81298843) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-methoxy-2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile
PubChem CID81298843
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name4-methoxy-2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile
SMILESCOc1ccc(C#N)c(N2CCCC(CNC(C)C)C2)c1
InChIInChI=1S/C17H25N3O/c1-13(2)19-11-14-5-4-8-20(12-14)17-9-16(21-3)7-6-15(17)10-18/h6-7,9,13-14,19H,4-5,8,11-12H2,1-3H3
InChIKeyXNTQRBVVKKTEBO-UHFFFAOYSA-N
XLogP2.78
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methoxy-2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-hydroxypiperidin-1-yl)-4-methoxybenzonitrile
CID 81299499
3-bromo-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile
CID 82810544
ethyl 1-(2-cyano-5-methoxyphenyl)piperidine-3-carboxylate
CID 81296564
methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate
CID 81305780
2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid
CID 81300146
4-chloro-2-[3-(ethoxymethyl)piperidin-1-yl]benzonitrile
CID 133304344
4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 133454801
N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241404
N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241451
2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid
CID 81296549
1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 81300236
3-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]pyrazine-2-carbonitrile
CID 63241718

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 4-methoxy-2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile (CID 81298843) is 4-methoxy-2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-methoxy-2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-methoxy-2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile is COc1ccc(C#N)c(N2CCCC(CNC(C)C)C2)c1.
What is the InChIKey of 4-methoxy-2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile?
The InChIKey is XNTQRBVVKKTEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-13(2)19-11-14-5-4-8-20(12-14)17-9-16(21-3)7-6-15(17)10-18/h6-7,9,13-14,19H,4-5,8,11-12H2,1-3H3.
What are the key properties of 4-methoxy-2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile?
4-methoxy-2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile has a molecular weight of 287.41 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 81298843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).