2-methylprop-1-ene;4-[2-methyl-3-[(Z)-prop-1-enyl]anilino]-5-[(E)-3-propylhex-1-enyl]pyridine-3-carbonitrile;toluene

C36H47N3 — CID 143819001

IUPAC2-methylprop-1-ene;4-[2-methyl-3-[(Z)-prop-1-enyl]anilino]-5-[(E)-3-propylhex-1-enyl]pyridine-3-carbonitrile;toluene
SMILESC/C=C\c1cccc(Nc2c(C#N)cncc2/C=C/C(CCC)CCC)c1C.C=C(C)C.Cc1ccccc1
InChIInChI=1S/C25H31N3.C7H8.C4H8/c1-5-9-20(10-6-2)14-15-22-17-27-18-23(16-26)25(22)28-24-13-8-12-21(11-7-3)19(24)4;1-7-5-3-2-4-6-7;1-4(2)3/h7-8,11-15,17-18,20H,5-6,9-10H2,1-4H3,(H,27,28);2-6H,1H3;1H2,2-3H3/b11-7-,15-14+;;
InChIKeyVDDXMFLTASHYFC-GGFLGZGOSA-N
MW521.79 g/mol
LogP10.85
Rot. Bonds9

About 2-methylprop-1-ene;4-[2-methyl-3-[(Z)-prop-1-enyl]anilino]-5-[(E)-3-propylhex-1-enyl]pyridine-3-carbonitrile;toluene

2-methylprop-1-ene;4-[2-methyl-3-[(Z)-prop-1-enyl]anilino]-5-[(E)-3-propylhex-1-enyl]pyridine-3-carbonitrile;toluene (PubChem CID 143819001) has the molecular formula C36H47N3 and a molecular weight of 521.79 g/mol. Its IUPAC name is 2-methylprop-1-ene;4-[2-methyl-3-[(Z)-prop-1-enyl]anilino]-5-[(E)-3-propylhex-1-enyl]pyridine-3-carbonitrile;toluene.

Molecular Properties

Compound Name2-methylprop-1-ene;4-[2-methyl-3-[(Z)-prop-1-enyl]anilino]-5-[(E)-3-propylhex-1-enyl]pyridine-3-carbonitrile;toluene
PubChem CID143819001
Molecular FormulaC36H47N3
Molecular Weight521.79 g/mol
Exact Mass521.38
IUPAC Name2-methylprop-1-ene;4-[2-methyl-3-[(Z)-prop-1-enyl]anilino]-5-[(E)-3-propylhex-1-enyl]pyridine-3-carbonitrile;toluene
SMILESC/C=C\c1cccc(Nc2c(C#N)cncc2/C=C/C(CCC)CCC)c1C.C=C(C)C.Cc1ccccc1
InChIInChI=1S/C25H31N3.C7H8.C4H8/c1-5-9-20(10-6-2)14-15-22-17-27-18-23(16-26)25(22)28-24-13-8-12-21(11-7-3)19(24)4;1-7-5-3-2-4-6-7;1-4(2)3/h7-8,11-15,17-18,20H,5-6,9-10H2,1-4H3,(H,27,28);2-6H,1H3;1H2,2-3H3/b11-7-,15-14+;;
InChIKeyVDDXMFLTASHYFC-GGFLGZGOSA-N
XLogP10.85
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.79
LogP ≤ 510.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carbonitrile
CID 46881554
2-methylprop-1-ene;1-methyl-2-[(Z)-prop-1-enyl]benzene
CID 144743897
pentanenitrile;toluene
CID 158377987
bis[2-[[6-[(E)-2-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]ethenyl]-2-pyridinyl]methoxy]ethyl] sulfate
CID 87457121
bis(2-methylprop-1-ene);toluene
CID 158339604
10-ethynyl-3-methyl-N-[(4E,6Z)-8-methyldeca-1,4,6-trien-4-yl]-9-[(Z)-prop-1-enyl]cyclodeca-1,3,5,7,9-pentaen-1-amine
CID 142873318
N-[1-(4-methylphenyl)ethenyl]heptan-4-amine
CID 166131643
but-1-en-2-ylbenzene;prop-1-enylbenzene
CID 173014652
4-(ethylamino)-5-phenylpyridine-3-carbonitrile
CID 69411207
5-[(E)-2-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
CID 46881681
5-[4-(4-methoxypiperidin-1-yl)but-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
CID 91481088
4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[2-[(1-propan-2-ylpiperidin-4-yl)amino]ethoxy]-3-pyridinyl]ethenyl]pyridine-3-carbonitrile
CID 87456733

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-1-ene;4-[2-methyl-3-[(Z)-prop-1-enyl]anilino]-5-[(E)-3-propylhex-1-enyl]pyridine-3-carbonitrile;toluene?
The IUPAC name of 2-methylprop-1-ene;4-[2-methyl-3-[(Z)-prop-1-enyl]anilino]-5-[(E)-3-propylhex-1-enyl]pyridine-3-carbonitrile;toluene (CID 143819001) is 2-methylprop-1-ene;4-[2-methyl-3-[(Z)-prop-1-enyl]anilino]-5-[(E)-3-propylhex-1-enyl]pyridine-3-carbonitrile;toluene.
What is the SMILES notation for 2-methylprop-1-ene;4-[2-methyl-3-[(Z)-prop-1-enyl]anilino]-5-[(E)-3-propylhex-1-enyl]pyridine-3-carbonitrile;toluene?
The canonical SMILES for 2-methylprop-1-ene;4-[2-methyl-3-[(Z)-prop-1-enyl]anilino]-5-[(E)-3-propylhex-1-enyl]pyridine-3-carbonitrile;toluene is C/C=C\c1cccc(Nc2c(C#N)cncc2/C=C/C(CCC)CCC)c1C.C=C(C)C.Cc1ccccc1.
What is the InChIKey of 2-methylprop-1-ene;4-[2-methyl-3-[(Z)-prop-1-enyl]anilino]-5-[(E)-3-propylhex-1-enyl]pyridine-3-carbonitrile;toluene?
The InChIKey is VDDXMFLTASHYFC-GGFLGZGOSA-N. The full InChI is InChI=1S/C25H31N3.C7H8.C4H8/c1-5-9-20(10-6-2)14-15-22-17-27-18-23(16-26)25(22)28-24-13-8-12-21(11-7-3)19(24)4;1-7-5-3-2-4-6-7;1-4(2)3/h7-8,11-15,17-18,20H,5-6,9-10H2,1-4H3,(H,27,28);2-6H,1H3;1H2,2-3H3/b11-7-,15-14+;;.
What are the key properties of 2-methylprop-1-ene;4-[2-methyl-3-[(Z)-prop-1-enyl]anilino]-5-[(E)-3-propylhex-1-enyl]pyridine-3-carbonitrile;toluene?
2-methylprop-1-ene;4-[2-methyl-3-[(Z)-prop-1-enyl]anilino]-5-[(E)-3-propylhex-1-enyl]pyridine-3-carbonitrile;toluene has a molecular weight of 521.79 g/mol, XLogP of 10.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-1-ene;4-[2-methyl-3-[(Z)-prop-1-enyl]anilino]-5-[(E)-3-propylhex-1-enyl]pyridine-3-carbonitrile;toluene is sourced from PubChem (CID 143819001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).