4-[1-(3-methylanilino)-2-[(2E)-2-pent-4-ynylidene-1,3-dihydropyrrol-4-yl]prop-2-enyl]benzonitrile

C26H25N3 — CID 146429516

IUPAC4-[1-(3-methylanilino)-2-[(2E)-2-pent-4-ynylidene-1,3-dihydropyrrol-4-yl]prop-2-enyl]benzonitrile
SMILESC#CCC/C=C1\CC(C(=C)C(Nc2cccc(C)c2)c2ccc(C#N)cc2)=CN1
InChIInChI=1S/C26H25N3/c1-4-5-6-9-24-16-23(18-28-24)20(3)26(22-13-11-21(17-27)12-14-22)29-25-10-7-8-19(2)15-25/h1,7-15,18,26,28-29H,3,5-6,16H2,2H3/b24-9+
InChIKeyMLVXACDZYMDXFT-PGGKNCGUSA-N
MW379.51 g/mol
LogP5.75
Rot. Bonds7

About 4-[1-(3-methylanilino)-2-[(2E)-2-pent-4-ynylidene-1,3-dihydropyrrol-4-yl]prop-2-enyl]benzonitrile

4-[1-(3-methylanilino)-2-[(2E)-2-pent-4-ynylidene-1,3-dihydropyrrol-4-yl]prop-2-enyl]benzonitrile (PubChem CID 146429516) has the molecular formula C26H25N3 and a molecular weight of 379.51 g/mol. Its IUPAC name is 4-[1-(3-methylanilino)-2-[(2E)-2-pent-4-ynylidene-1,3-dihydropyrrol-4-yl]prop-2-enyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(3-methylanilino)-2-[(2E)-2-pent-4-ynylidene-1,3-dihydropyrrol-4-yl]prop-2-enyl]benzonitrile
PubChem CID146429516
Molecular FormulaC26H25N3
Molecular Weight379.51 g/mol
Exact Mass379.20
IUPAC Name4-[1-(3-methylanilino)-2-[(2E)-2-pent-4-ynylidene-1,3-dihydropyrrol-4-yl]prop-2-enyl]benzonitrile
SMILESC#CCC/C=C1\CC(C(=C)C(Nc2cccc(C)c2)c2ccc(C#N)cc2)=CN1
InChIInChI=1S/C26H25N3/c1-4-5-6-9-24-16-23(18-28-24)20(3)26(22-13-11-21(17-27)12-14-22)29-25-10-7-8-19(2)15-25/h1,7-15,18,26,28-29H,3,5-6,16H2,2H3/b24-9+
InChIKeyMLVXACDZYMDXFT-PGGKNCGUSA-N
XLogP5.75
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.51
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-cyanoanilino)-N-(3-methylphenyl)propanamide
CID 109034224
ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate
CID 86338761
4-[1-(3-methylphenyl)ethylamino]benzonitrile
CID 43763775
1-N-(4-cyanophenyl)-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150457
2-(4-bromophenyl)-2-(3-methylanilino)acetic acid
CID 54890845
methyl 2-(4-fluorophenyl)-2-(3-methylanilino)acetate
CID 60993493
N-[2-(5-butyl-1H-indol-3-yl)-1-phenylprop-2-enyl]-3-methylaniline
CID 139374477
methyl 2-(4-cyanophenyl)-2-(3-methyl-5-phenylanilino)acetate
CID 167804551
N-ethenyl-3-methylaniline
CID 69480469
3-(but-3-en-2-ylamino)benzonitrile
CID 102817370
4-(1-hydroxyhex-5-ynyl)benzonitrile
CID 114982853
4-[1-hydroxy-2-(3-propan-2-ylanilino)ethyl]benzonitrile
CID 60900218

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methylanilino)-2-[(2E)-2-pent-4-ynylidene-1,3-dihydropyrrol-4-yl]prop-2-enyl]benzonitrile?
The IUPAC name of 4-[1-(3-methylanilino)-2-[(2E)-2-pent-4-ynylidene-1,3-dihydropyrrol-4-yl]prop-2-enyl]benzonitrile (CID 146429516) is 4-[1-(3-methylanilino)-2-[(2E)-2-pent-4-ynylidene-1,3-dihydropyrrol-4-yl]prop-2-enyl]benzonitrile.
What is the SMILES notation for 4-[1-(3-methylanilino)-2-[(2E)-2-pent-4-ynylidene-1,3-dihydropyrrol-4-yl]prop-2-enyl]benzonitrile?
The canonical SMILES for 4-[1-(3-methylanilino)-2-[(2E)-2-pent-4-ynylidene-1,3-dihydropyrrol-4-yl]prop-2-enyl]benzonitrile is C#CCC/C=C1\CC(C(=C)C(Nc2cccc(C)c2)c2ccc(C#N)cc2)=CN1.
What is the InChIKey of 4-[1-(3-methylanilino)-2-[(2E)-2-pent-4-ynylidene-1,3-dihydropyrrol-4-yl]prop-2-enyl]benzonitrile?
The InChIKey is MLVXACDZYMDXFT-PGGKNCGUSA-N. The full InChI is InChI=1S/C26H25N3/c1-4-5-6-9-24-16-23(18-28-24)20(3)26(22-13-11-21(17-27)12-14-22)29-25-10-7-8-19(2)15-25/h1,7-15,18,26,28-29H,3,5-6,16H2,2H3/b24-9+.
What are the key properties of 4-[1-(3-methylanilino)-2-[(2E)-2-pent-4-ynylidene-1,3-dihydropyrrol-4-yl]prop-2-enyl]benzonitrile?
4-[1-(3-methylanilino)-2-[(2E)-2-pent-4-ynylidene-1,3-dihydropyrrol-4-yl]prop-2-enyl]benzonitrile has a molecular weight of 379.51 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methylanilino)-2-[(2E)-2-pent-4-ynylidene-1,3-dihydropyrrol-4-yl]prop-2-enyl]benzonitrile is sourced from PubChem (CID 146429516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).