2-chloro-4-[(1-formylpyrrolidin-3-yl)-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl]amino]benzonitrile;1-methylcyclohexan-1-ol

C27H36ClN3O2 — CID 143704465

IUPAC2-chloro-4-[(1-formylpyrrolidin-3-yl)-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl]amino]benzonitrile;1-methylcyclohexan-1-ol
SMILESC=C/C=C(/CN(c1ccc(C#N)c(Cl)c1)C1CCN(C=O)C1)C(=C)C.CC1(O)CCCCC1
InChIInChI=1S/C20H22ClN3O.C7H14O/c1-4-5-17(15(2)3)12-24(19-8-9-23(13-19)14-25)18-7-6-16(11-22)20(21)10-18;1-7(8)5-3-2-4-6-7/h4-7,10,14,19H,1-2,8-9,12-13H2,3H3;8H,2-6H2,1H3/b17-5-;
InChIKeyXNFAOWHRKPLKDU-PXQSGXIUSA-N
MW470.06 g/mol
LogP5.64
Rot. Bonds7

About 2-chloro-4-[(1-formylpyrrolidin-3-yl)-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl]amino]benzonitrile;1-methylcyclohexan-1-ol

2-chloro-4-[(1-formylpyrrolidin-3-yl)-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl]amino]benzonitrile;1-methylcyclohexan-1-ol (PubChem CID 143704465) has the molecular formula C27H36ClN3O2 and a molecular weight of 470.06 g/mol. Its IUPAC name is 2-chloro-4-[(1-formylpyrrolidin-3-yl)-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl]amino]benzonitrile;1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name2-chloro-4-[(1-formylpyrrolidin-3-yl)-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl]amino]benzonitrile;1-methylcyclohexan-1-ol
PubChem CID143704465
Molecular FormulaC27H36ClN3O2
Molecular Weight470.06 g/mol
Exact Mass469.25
IUPAC Name2-chloro-4-[(1-formylpyrrolidin-3-yl)-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl]amino]benzonitrile;1-methylcyclohexan-1-ol
SMILESC=C/C=C(/CN(c1ccc(C#N)c(Cl)c1)C1CCN(C=O)C1)C(=C)C.CC1(O)CCCCC1
InChIInChI=1S/C20H22ClN3O.C7H14O/c1-4-5-17(15(2)3)12-24(19-8-9-23(13-19)14-25)18-7-6-16(11-22)20(21)10-18;1-7(8)5-3-2-4-6-7/h4-7,10,14,19H,1-2,8-9,12-13H2,3H3;8H,2-6H2,1H3/b17-5-;
InChIKeyXNFAOWHRKPLKDU-PXQSGXIUSA-N
XLogP5.64
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.06
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[(2,5-dichlorophenyl)methyl-(1-formylpyrrolidin-3-yl)amino]benzonitrile
CID 143704449
2-chloro-4-[[(2Z)-4-chloro-2-(1-chloroethenyl)penta-2,4-dienyl]-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
CID 143704502
2-(3-chloro-4-cyano-N-cyclopropylanilino)acetic acid
CID 62945659
2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde
CID 143704263
2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
CID 45273809
2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 68802707
2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 91550318
2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile
CID 16661548
4-[benzyl-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
CID 59454724
2-chloro-4-[[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile
CID 59454811
(3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid
CID 68802581
2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 24990489

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1-formylpyrrolidin-3-yl)-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl]amino]benzonitrile;1-methylcyclohexan-1-ol?
The IUPAC name of 2-chloro-4-[(1-formylpyrrolidin-3-yl)-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl]amino]benzonitrile;1-methylcyclohexan-1-ol (CID 143704465) is 2-chloro-4-[(1-formylpyrrolidin-3-yl)-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl]amino]benzonitrile;1-methylcyclohexan-1-ol.
What is the SMILES notation for 2-chloro-4-[(1-formylpyrrolidin-3-yl)-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl]amino]benzonitrile;1-methylcyclohexan-1-ol?
The canonical SMILES for 2-chloro-4-[(1-formylpyrrolidin-3-yl)-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl]amino]benzonitrile;1-methylcyclohexan-1-ol is C=C/C=C(/CN(c1ccc(C#N)c(Cl)c1)C1CCN(C=O)C1)C(=C)C.CC1(O)CCCCC1.
What is the InChIKey of 2-chloro-4-[(1-formylpyrrolidin-3-yl)-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl]amino]benzonitrile;1-methylcyclohexan-1-ol?
The InChIKey is XNFAOWHRKPLKDU-PXQSGXIUSA-N. The full InChI is InChI=1S/C20H22ClN3O.C7H14O/c1-4-5-17(15(2)3)12-24(19-8-9-23(13-19)14-25)18-7-6-16(11-22)20(21)10-18;1-7(8)5-3-2-4-6-7/h4-7,10,14,19H,1-2,8-9,12-13H2,3H3;8H,2-6H2,1H3/b17-5-;.
What are the key properties of 2-chloro-4-[(1-formylpyrrolidin-3-yl)-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl]amino]benzonitrile;1-methylcyclohexan-1-ol?
2-chloro-4-[(1-formylpyrrolidin-3-yl)-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl]amino]benzonitrile;1-methylcyclohexan-1-ol has a molecular weight of 470.06 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1-formylpyrrolidin-3-yl)-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienyl]amino]benzonitrile;1-methylcyclohexan-1-ol is sourced from PubChem (CID 143704465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).