4-(3,4-dimethylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile;propane;prop-1-ene

C21H32N4 — CID 142520311

IUPAC4-(3,4-dimethylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile;propane;prop-1-ene
SMILESC=CC.C=Nc1c(C#N)ccc(N2CC(C)C(C)C2)c1N=C.CCC
InChIInChI=1S/C15H18N4.C3H8.C3H6/c1-10-8-19(9-11(10)2)13-6-5-12(7-16)14(17-3)15(13)18-4;2*1-3-2/h5-6,10-11H,3-4,8-9H2,1-2H3;3H2,1-2H3;3H,1H2,2H3
InChIKeyGEJCWQWQZKSZID-UHFFFAOYSA-N
MW340.52 g/mol
LogP5.92
Rot. Bonds3

About 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile;propane;prop-1-ene

4-(3,4-dimethylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile;propane;prop-1-ene (PubChem CID 142520311) has the molecular formula C21H32N4 and a molecular weight of 340.52 g/mol. Its IUPAC name is 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile;propane;prop-1-ene.

Molecular Properties

Compound Name4-(3,4-dimethylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile;propane;prop-1-ene
PubChem CID142520311
Molecular FormulaC21H32N4
Molecular Weight340.52 g/mol
Exact Mass340.26
IUPAC Name4-(3,4-dimethylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile;propane;prop-1-ene
SMILESC=CC.C=Nc1c(C#N)ccc(N2CC(C)C(C)C2)c1N=C.CCC
InChIInChI=1S/C15H18N4.C3H8.C3H6/c1-10-8-19(9-11(10)2)13-6-5-12(7-16)14(17-3)15(13)18-4;2*1-3-2/h5-6,10-11H,3-4,8-9H2,1-2H3;3H2,1-2H3;3H,1H2,2H3
InChIKeyGEJCWQWQZKSZID-UHFFFAOYSA-N
XLogP5.92
TPSA51.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.52
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile
CID 142520358
4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile
CID 107933955
1-[4-cyano-3-(ethylideneamino)-2-(methylideneamino)phenyl]-N,5-dimethylpiperidine-3-carboxamide
CID 146229487
2-(methylideneamino)-4-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]-3-[(Z)-prop-1-enyl]benzonitrile
CID 170125141
3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114063406
N-[1-[4-cyano-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-(trifluoromethyl)piperidin-3-yl]-3-hydroxy-3-methylbutanamide
CID 155183522
1-[4-cyano-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 146513179
4-[(2S,6R)-2-[[4-[2-(azetidin-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile
CID 166897601
4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile
CID 146320254
4-[(2S,6R)-2-[[4-[2-(3-aminoazetidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile
CID 166897656
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 80524023
methyl 1-(2-cyano-5-methoxyphenyl)-4-methylpyrrolidine-3-carboxylate
CID 81305704

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile;propane;prop-1-ene?
The IUPAC name of 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile;propane;prop-1-ene (CID 142520311) is 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile;propane;prop-1-ene.
What is the SMILES notation for 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile;propane;prop-1-ene?
The canonical SMILES for 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile;propane;prop-1-ene is C=CC.C=Nc1c(C#N)ccc(N2CC(C)C(C)C2)c1N=C.CCC.
What is the InChIKey of 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile;propane;prop-1-ene?
The InChIKey is GEJCWQWQZKSZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4.C3H8.C3H6/c1-10-8-19(9-11(10)2)13-6-5-12(7-16)14(17-3)15(13)18-4;2*1-3-2/h5-6,10-11H,3-4,8-9H2,1-2H3;3H2,1-2H3;3H,1H2,2H3.
What are the key properties of 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile;propane;prop-1-ene?
4-(3,4-dimethylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile;propane;prop-1-ene has a molecular weight of 340.52 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile;propane;prop-1-ene is sourced from PubChem (CID 142520311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).