2-[4-(dimethylamino)phenyl]-2-phenyl-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]acetonitrile

C32H39N3O4 — CID 15883913

IUPAC2-[4-(dimethylamino)phenyl]-2-phenyl-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]acetonitrile
SMILESCN(C)c1ccc(C(C#N)(c2ccccc2)c2ccc(N3CCOCCOCCOCCOCC3)cc2)cc1
InChIInChI=1S/C32H39N3O4/c1-34(2)30-12-8-28(9-13-30)32(26-33,27-6-4-3-5-7-27)29-10-14-31(15-11-29)35-16-18-36-20-22-38-24-25-39-23-21-37-19-17-35/h3-15H,16-25H2,1-2H3
InChIKeyQVEVCVCDCYQTHY-UHFFFAOYSA-N
MW529.68 g/mol
LogP4.50
Rot. Bonds5

About 2-[4-(dimethylamino)phenyl]-2-phenyl-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]acetonitrile

2-[4-(dimethylamino)phenyl]-2-phenyl-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]acetonitrile (PubChem CID 15883913) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-2-phenyl-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-2-phenyl-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]acetonitrile
PubChem CID15883913
Molecular FormulaC32H39N3O4
Molecular Weight529.68 g/mol
Exact Mass529.29
IUPAC Name2-[4-(dimethylamino)phenyl]-2-phenyl-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]acetonitrile
SMILESCN(C)c1ccc(C(C#N)(c2ccccc2)c2ccc(N3CCOCCOCCOCCOCC3)cc2)cc1
InChIInChI=1S/C32H39N3O4/c1-34(2)30-12-8-28(9-13-30)32(26-33,27-6-4-3-5-7-27)29-10-14-31(15-11-29)35-16-18-36-20-22-38-24-25-39-23-21-37-19-17-35/h3-15H,16-25H2,1-2H3
InChIKeyQVEVCVCDCYQTHY-UHFFFAOYSA-N
XLogP4.50
TPSA67.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.68
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-morpholin-4-ylaniline
CID 11264229
1-N,1-N,4-N-trimethyl-4-N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzene-1,4-diamine
CID 101022137
[4-(dimethylamino)phenyl]-[4-(4-methylpiperazin-1-yl)phenyl]-phenylmethanol
CID 10525106
[4-(dimethylamino)phenyl]-(4-morpholin-4-ylphenyl)methanone
CID 101130657
N,N-dimethyl-4-[(E)-[(E)-(4-morpholin-4-ylphenyl)methylidenehydrazinylidene]methyl]aniline
CID 154979796
9-N,10-N-bis(4-morpholin-4-ylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine
CID 59133435
3-[4-(dimethylamino)phenyl]-2-methyl-2-morpholin-4-ylpropanenitrile
CID 82093562
4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile
CID 11068507
2,2-bis[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)acetonitrile
CID 100984975
N-methyl-N-(4-morpholin-4-ylphenyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 172907377
4-N,4-N-dimethyl-1-N-(4-morpholin-4-ylquinazolin-2-yl)benzene-1,4-diamine;hydrochloride
CID 2972487
16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 71419396

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-2-phenyl-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-2-phenyl-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]acetonitrile (CID 15883913) is 2-[4-(dimethylamino)phenyl]-2-phenyl-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-2-phenyl-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-2-phenyl-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]acetonitrile is CN(C)c1ccc(C(C#N)(c2ccccc2)c2ccc(N3CCOCCOCCOCCOCC3)cc2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-2-phenyl-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]acetonitrile?
The InChIKey is QVEVCVCDCYQTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-34(2)30-12-8-28(9-13-30)32(26-33,27-6-4-3-5-7-27)29-10-14-31(15-11-29)35-16-18-36-20-22-38-24-25-39-23-21-37-19-17-35/h3-15H,16-25H2,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-2-phenyl-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]acetonitrile?
2-[4-(dimethylamino)phenyl]-2-phenyl-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]acetonitrile has a molecular weight of 529.68 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-2-phenyl-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]acetonitrile is sourced from PubChem (CID 15883913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).