(3R)-3-(2-methoxy-5-propan-2-ylphenyl)-3-piperazin-1-ylpropanenitrile

C17H25N3O — CID 171307198

IUPAC(3R)-3-(2-methoxy-5-propan-2-ylphenyl)-3-piperazin-1-ylpropanenitrile
SMILESCOc1ccc(C(C)C)cc1[C@@H](CC#N)N1CCNCC1
InChIInChI=1S/C17H25N3O/c1-13(2)14-4-5-17(21-3)15(12-14)16(6-7-18)20-10-8-19-9-11-20/h4-5,12-13,16,19H,6,8-11H2,1-3H3/t16-/m1/s1
InChIKeyVATXNASPVWQLMN-MRXNPFEDSA-N
MW287.41 g/mol
LogP2.68
Rot. Bonds5

About (3R)-3-(2-methoxy-5-propan-2-ylphenyl)-3-piperazin-1-ylpropanenitrile

(3R)-3-(2-methoxy-5-propan-2-ylphenyl)-3-piperazin-1-ylpropanenitrile (PubChem CID 171307198) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is (3R)-3-(2-methoxy-5-propan-2-ylphenyl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-(2-methoxy-5-propan-2-ylphenyl)-3-piperazin-1-ylpropanenitrile
PubChem CID171307198
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name(3R)-3-(2-methoxy-5-propan-2-ylphenyl)-3-piperazin-1-ylpropanenitrile
SMILESCOc1ccc(C(C)C)cc1[C@@H](CC#N)N1CCNCC1
InChIInChI=1S/C17H25N3O/c1-13(2)14-4-5-17(21-3)15(12-14)16(6-7-18)20-10-8-19-9-11-20/h4-5,12-13,16,19H,6,8-11H2,1-3H3/t16-/m1/s1
InChIKeyVATXNASPVWQLMN-MRXNPFEDSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(2-methoxy-5-propan-2-ylphenyl)propyl]piperazine
CID 95480430
(3S)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305853
(3R)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306598
(3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306811
1-[(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171311326
1-[(1S)-1-(2-methoxy-5-propan-2-ylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171284240
(3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307015
1-[(1R)-1-(2-methoxy-5-propan-2-ylphenyl)hexyl]piperazine;dihydrochloride
CID 171308476
(3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306932
(3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306832
1-[(1R)-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride
CID 171296852
(3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305890

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-methoxy-5-propan-2-ylphenyl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3R)-3-(2-methoxy-5-propan-2-ylphenyl)-3-piperazin-1-ylpropanenitrile (CID 171307198) is (3R)-3-(2-methoxy-5-propan-2-ylphenyl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3R)-3-(2-methoxy-5-propan-2-ylphenyl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3R)-3-(2-methoxy-5-propan-2-ylphenyl)-3-piperazin-1-ylpropanenitrile is COc1ccc(C(C)C)cc1[C@@H](CC#N)N1CCNCC1.
What is the InChIKey of (3R)-3-(2-methoxy-5-propan-2-ylphenyl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is VATXNASPVWQLMN-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H25N3O/c1-13(2)14-4-5-17(21-3)15(12-14)16(6-7-18)20-10-8-19-9-11-20/h4-5,12-13,16,19H,6,8-11H2,1-3H3/t16-/m1/s1.
What are the key properties of (3R)-3-(2-methoxy-5-propan-2-ylphenyl)-3-piperazin-1-ylpropanenitrile?
(3R)-3-(2-methoxy-5-propan-2-ylphenyl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 287.41 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-methoxy-5-propan-2-ylphenyl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171307198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).