3-(2-cyanophenyl)-N,5-dipropylbenzamide;N-propylformamide;toluene

C31H39N3O2 — CID 143077454

IUPAC3-(2-cyanophenyl)-N,5-dipropylbenzamide;N-propylformamide;toluene
SMILESCCCNC(=O)c1cc(CCC)cc(-c2ccccc2C#N)c1.CCCNC=O.Cc1ccccc1
InChIInChI=1S/C20H22N2O.C7H8.C4H9NO/c1-3-7-15-11-17(19-9-6-5-8-16(19)14-21)13-18(12-15)20(23)22-10-4-2;1-7-5-3-2-4-6-7;1-2-3-5-4-6/h5-6,8-9,11-13H,3-4,7,10H2,1-2H3,(H,22,23);2-6H,1H3;4H,2-3H2,1H3,(H,5,6)
InChIKeyIVPNIJDZHSWVTB-UHFFFAOYSA-N
MW485.67 g/mol
LogP6.45
Rot. Bonds9

About 3-(2-cyanophenyl)-N,5-dipropylbenzamide;N-propylformamide;toluene

3-(2-cyanophenyl)-N,5-dipropylbenzamide;N-propylformamide;toluene (PubChem CID 143077454) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is 3-(2-cyanophenyl)-N,5-dipropylbenzamide;N-propylformamide;toluene.

Molecular Properties

Compound Name3-(2-cyanophenyl)-N,5-dipropylbenzamide;N-propylformamide;toluene
PubChem CID143077454
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC Name3-(2-cyanophenyl)-N,5-dipropylbenzamide;N-propylformamide;toluene
SMILESCCCNC(=O)c1cc(CCC)cc(-c2ccccc2C#N)c1.CCCNC=O.Cc1ccccc1
InChIInChI=1S/C20H22N2O.C7H8.C4H9NO/c1-3-7-15-11-17(19-9-6-5-8-16(19)14-21)13-18(12-15)20(23)22-10-4-2;1-7-5-3-2-4-6-7;1-2-3-5-4-6/h5-6,8-9,11-13H,3-4,7,10H2,1-2H3,(H,22,23);2-6H,1H3;4H,2-3H2,1H3,(H,5,6)
InChIKeyIVPNIJDZHSWVTB-UHFFFAOYSA-N
XLogP6.45
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-cyanophenyl)-N,5-dipropylbenzamide
CID 143077455
3-(cyanomethyl)-N-propylbenzamide
CID 82178980
3-(2-phenylethyl)-N-propylbenzamide
CID 67214540
(E)-but-2-enedioic acid;N-propylbenzamide
CID 69498373
3-(2-cyanophenyl)-5-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 45136905
3-[4-(2-cyanophenyl)phenyl]propanoic acid
CID 1394467
2-(3-cyanophenyl)-N-propylbenzamide
CID 56707495
1-N-[(2S)-2-aminohexyl]-3-N-butyl-5-(2-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 143077551
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(2-cyanophenyl)benzamide
CID 67973487
4-cyano-3-fluoro-N-propylbenzamide
CID 91191816
3-[(E)-[(Z)-(2-amino-1-methoxypropylidene)hydrazinylidene]methyl]-5-(2-cyanophenyl)benzoic acid;toluene
CID 143127334
3-(2-cyanophenyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide
CID 161025112

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanophenyl)-N,5-dipropylbenzamide;N-propylformamide;toluene?
The IUPAC name of 3-(2-cyanophenyl)-N,5-dipropylbenzamide;N-propylformamide;toluene (CID 143077454) is 3-(2-cyanophenyl)-N,5-dipropylbenzamide;N-propylformamide;toluene.
What is the SMILES notation for 3-(2-cyanophenyl)-N,5-dipropylbenzamide;N-propylformamide;toluene?
The canonical SMILES for 3-(2-cyanophenyl)-N,5-dipropylbenzamide;N-propylformamide;toluene is CCCNC(=O)c1cc(CCC)cc(-c2ccccc2C#N)c1.CCCNC=O.Cc1ccccc1.
What is the InChIKey of 3-(2-cyanophenyl)-N,5-dipropylbenzamide;N-propylformamide;toluene?
The InChIKey is IVPNIJDZHSWVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O.C7H8.C4H9NO/c1-3-7-15-11-17(19-9-6-5-8-16(19)14-21)13-18(12-15)20(23)22-10-4-2;1-7-5-3-2-4-6-7;1-2-3-5-4-6/h5-6,8-9,11-13H,3-4,7,10H2,1-2H3,(H,22,23);2-6H,1H3;4H,2-3H2,1H3,(H,5,6).
What are the key properties of 3-(2-cyanophenyl)-N,5-dipropylbenzamide;N-propylformamide;toluene?
3-(2-cyanophenyl)-N,5-dipropylbenzamide;N-propylformamide;toluene has a molecular weight of 485.67 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanophenyl)-N,5-dipropylbenzamide;N-propylformamide;toluene is sourced from PubChem (CID 143077454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).