(2S)-2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile

C22H25N3O2 — CID 39963671

IUPAC(2S)-2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile
SMILESCOc1cc(CN(C)C[C@@H](C#N)CCC#N)ccc1OCc1ccccc1
InChIInChI=1S/C22H25N3O2/c1-25(16-20(14-24)9-6-12-23)15-19-10-11-21(22(13-19)26-2)27-17-18-7-4-3-5-8-18/h3-5,7-8,10-11,13,20H,6,9,15-17H2,1-2H3/t20-/m1/s1
InChIKeySCBSWIRQMJVJSM-HXUWFJFHSA-N
MW363.46 g/mol
LogP4.15
Rot. Bonds10

About (2S)-2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile

(2S)-2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile (PubChem CID 39963671) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (2S)-2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile.

Molecular Properties

Compound Name(2S)-2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile
PubChem CID39963671
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(2S)-2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile
SMILESCOc1cc(CN(C)C[C@@H](C#N)CCC#N)ccc1OCc1ccccc1
InChIInChI=1S/C22H25N3O2/c1-25(16-20(14-24)9-6-12-23)15-19-10-11-21(22(13-19)26-2)27-17-18-7-4-3-5-8-18/h3-5,7-8,10-11,13,20H,6,9,15-17H2,1-2H3/t20-/m1/s1
InChIKeySCBSWIRQMJVJSM-HXUWFJFHSA-N
XLogP4.15
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile?
The IUPAC name of (2S)-2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile (CID 39963671) is (2S)-2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile.
What is the SMILES notation for (2S)-2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile?
The canonical SMILES for (2S)-2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile is COc1cc(CN(C)C[C@@H](C#N)CCC#N)ccc1OCc1ccccc1.
What is the InChIKey of (2S)-2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile?
The InChIKey is SCBSWIRQMJVJSM-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-25(16-20(14-24)9-6-12-23)15-19-10-11-21(22(13-19)26-2)27-17-18-7-4-3-5-8-18/h3-5,7-8,10-11,13,20H,6,9,15-17H2,1-2H3/t20-/m1/s1.
What are the key properties of (2S)-2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile?
(2S)-2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile has a molecular weight of 363.46 g/mol, XLogP of 4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile is sourced from PubChem (CID 39963671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).