5-[3-(3,5-dimethoxyphenyl)propylamino]-2-phenyl-2-propan-2-ylpentanenitrile;sulfamic acid

C25H37N3O5S — CID 67861543

IUPAC5-[3-(3,5-dimethoxyphenyl)propylamino]-2-phenyl-2-propan-2-ylpentanenitrile;sulfamic acid
SMILESCOc1cc(CCCNCCCC(C#N)(c2ccccc2)C(C)C)cc(OC)c1.NS(=O)(=O)O
InChIInChI=1S/C25H34N2O2.H3NO3S/c1-20(2)25(19-26,22-11-6-5-7-12-22)13-9-15-27-14-8-10-21-16-23(28-3)18-24(17-21)29-4;1-5(2,3)4/h5-7,11-12,16-18,20,27H,8-10,13-15H2,1-4H3;(H3,1,2,3,4)
InChIKeyCNQXZBNYEVDEFG-UHFFFAOYSA-N
MW491.65 g/mol
LogP3.87
Rot. Bonds12

About 5-[3-(3,5-dimethoxyphenyl)propylamino]-2-phenyl-2-propan-2-ylpentanenitrile;sulfamic acid

5-[3-(3,5-dimethoxyphenyl)propylamino]-2-phenyl-2-propan-2-ylpentanenitrile;sulfamic acid (PubChem CID 67861543) has the molecular formula C25H37N3O5S and a molecular weight of 491.65 g/mol. Its IUPAC name is 5-[3-(3,5-dimethoxyphenyl)propylamino]-2-phenyl-2-propan-2-ylpentanenitrile;sulfamic acid.

Molecular Properties

Compound Name5-[3-(3,5-dimethoxyphenyl)propylamino]-2-phenyl-2-propan-2-ylpentanenitrile;sulfamic acid
PubChem CID67861543
Molecular FormulaC25H37N3O5S
Molecular Weight491.65 g/mol
Exact Mass491.25
IUPAC Name5-[3-(3,5-dimethoxyphenyl)propylamino]-2-phenyl-2-propan-2-ylpentanenitrile;sulfamic acid
SMILESCOc1cc(CCCNCCCC(C#N)(c2ccccc2)C(C)C)cc(OC)c1.NS(=O)(=O)O
InChIInChI=1S/C25H34N2O2.H3NO3S/c1-20(2)25(19-26,22-11-6-5-7-12-22)13-9-15-27-14-8-10-21-16-23(28-3)18-24(17-21)29-4;1-5(2,3)4/h5-7,11-12,16-18,20,27H,8-10,13-15H2,1-4H3;(H3,1,2,3,4)
InChIKeyCNQXZBNYEVDEFG-UHFFFAOYSA-N
XLogP3.87
TPSA134.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-cyano-1-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-5-methyl-4-phenylhexyl]sulfamic acid
CID 22158493
5-[3-(3-chlorophenyl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 67861643
5-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70439503
(2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70440530
(2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile
CID 70371909
5-amino-2-phenyl-2-propan-2-ylpentanenitrile
CID 22443873
N-[4-cyano-4-(4-methoxyphenyl)-5-methylhexyl]-2-(2,2-diphenylethylamino)acetamide
CID 70051548
2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile
CID 70066338
7-oxo-2-phenyl-2-propan-2-ylheptanenitrile
CID 22443910
(E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile
CID 45046950
(2R)-5-bromo-2-phenyl-2-propan-2-ylpentanenitrile
CID 129363501
(2R)-2-acetyl-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-phenylpentanenitrile
CID 139909933

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,5-dimethoxyphenyl)propylamino]-2-phenyl-2-propan-2-ylpentanenitrile;sulfamic acid?
The IUPAC name of 5-[3-(3,5-dimethoxyphenyl)propylamino]-2-phenyl-2-propan-2-ylpentanenitrile;sulfamic acid (CID 67861543) is 5-[3-(3,5-dimethoxyphenyl)propylamino]-2-phenyl-2-propan-2-ylpentanenitrile;sulfamic acid.
What is the SMILES notation for 5-[3-(3,5-dimethoxyphenyl)propylamino]-2-phenyl-2-propan-2-ylpentanenitrile;sulfamic acid?
The canonical SMILES for 5-[3-(3,5-dimethoxyphenyl)propylamino]-2-phenyl-2-propan-2-ylpentanenitrile;sulfamic acid is COc1cc(CCCNCCCC(C#N)(c2ccccc2)C(C)C)cc(OC)c1.NS(=O)(=O)O.
What is the InChIKey of 5-[3-(3,5-dimethoxyphenyl)propylamino]-2-phenyl-2-propan-2-ylpentanenitrile;sulfamic acid?
The InChIKey is CNQXZBNYEVDEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2.H3NO3S/c1-20(2)25(19-26,22-11-6-5-7-12-22)13-9-15-27-14-8-10-21-16-23(28-3)18-24(17-21)29-4;1-5(2,3)4/h5-7,11-12,16-18,20,27H,8-10,13-15H2,1-4H3;(H3,1,2,3,4).
What are the key properties of 5-[3-(3,5-dimethoxyphenyl)propylamino]-2-phenyl-2-propan-2-ylpentanenitrile;sulfamic acid?
5-[3-(3,5-dimethoxyphenyl)propylamino]-2-phenyl-2-propan-2-ylpentanenitrile;sulfamic acid has a molecular weight of 491.65 g/mol, XLogP of 3.87, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,5-dimethoxyphenyl)propylamino]-2-phenyl-2-propan-2-ylpentanenitrile;sulfamic acid is sourced from PubChem (CID 67861543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).