(2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile

C21H24N4O2 — CID 92533323

IUPAC(2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc([C@H](C#N)NCCCN[C@H](C#N)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H24N4O2/c1-26-18-8-4-16(5-9-18)20(14-22)24-12-3-13-25-21(15-23)17-6-10-19(27-2)11-7-17/h4-11,20-21,24-25H,3,12-13H2,1-2H3/t20-,21+
InChIKeyFKRDCLMTLCIITA-OYRHEFFESA-N
MW364.45 g/mol
LogP3.10
Rot. Bonds10

About (2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile

(2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile (PubChem CID 92533323) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name(2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile
PubChem CID92533323
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name(2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc([C@H](C#N)NCCCN[C@H](C#N)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H24N4O2/c1-26-18-8-4-16(5-9-18)20(14-22)24-12-3-13-25-21(15-23)17-6-10-19(27-2)11-7-17/h4-11,20-21,24-25H,3,12-13H2,1-2H3/t20-,21+
InChIKeyFKRDCLMTLCIITA-OYRHEFFESA-N
XLogP3.10
TPSA90.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(dimethylamino)ethylamino]-2-(4-methoxyphenyl)acetonitrile
CID 54889344
(2S)-2-(4-methoxyphenyl)-2-(2-phenylethylamino)acetonitrile
CID 28699549
2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile
CID 82019956
ethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate
CID 91664091
2-[(2-fluorophenyl)methylamino]-2-(4-methoxyphenyl)acetonitrile
CID 82019858
(2R)-2-[bis(4-methoxyphenyl)methylamino]-2-phenylacetonitrile
CID 101059199
2-(2-methoxyethylamino)-2-(4-methylphenyl)acetonitrile
CID 62542043
2-(cyclopropylamino)-2-(4-methoxyphenyl)acetonitrile
CID 43151709
(2S)-2-anilino-2-(4-methoxyphenyl)acetonitrile
CID 899635
2-(2-hydroxyethylamino)-2-(4-propan-2-yloxyphenyl)acetonitrile
CID 62586059
2-(3-hydroxypropylamino)-2-(6-methoxy-3-pyridinyl)acetonitrile
CID 114937375
2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile
CID 112500742

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile?
The IUPAC name of (2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile (CID 92533323) is (2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile.
What is the SMILES notation for (2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile?
The canonical SMILES for (2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile is COc1ccc([C@H](C#N)NCCCN[C@H](C#N)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile?
The InChIKey is FKRDCLMTLCIITA-OYRHEFFESA-N. The full InChI is InChI=1S/C21H24N4O2/c1-26-18-8-4-16(5-9-18)20(14-22)24-12-3-13-25-21(15-23)17-6-10-19(27-2)11-7-17/h4-11,20-21,24-25H,3,12-13H2,1-2H3/t20-,21+.
What are the key properties of (2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile?
(2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile has a molecular weight of 364.45 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 92533323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).