4-methoxy-N-methyl-2-pent-1-ynylaniline;3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile

C27H35N3O — CID 170958102

IUPAC4-methoxy-N-methyl-2-pent-1-ynylaniline;3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile
SMILESCC1CCN(CCc2cccc(C#N)c2)C1.CCCC#Cc1cc(OC)ccc1NC
InChIInChI=1S/C14H18N2.C13H17NO/c1-12-5-7-16(11-12)8-6-13-3-2-4-14(9-13)10-15;1-4-5-6-7-11-10-12(15-3)8-9-13(11)14-2/h2-4,9,12H,5-8,11H2,1H3;8-10,14H,4-5H2,1-3H3
InChIKeyXNOVXXLXHNZKMP-UHFFFAOYSA-N
MW417.60 g/mol
LogP5.33
Rot. Bonds6

About 4-methoxy-N-methyl-2-pent-1-ynylaniline;3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile

4-methoxy-N-methyl-2-pent-1-ynylaniline;3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile (PubChem CID 170958102) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is 4-methoxy-N-methyl-2-pent-1-ynylaniline;3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-N-methyl-2-pent-1-ynylaniline;3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile
PubChem CID170958102
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC Name4-methoxy-N-methyl-2-pent-1-ynylaniline;3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile
SMILESCC1CCN(CCc2cccc(C#N)c2)C1.CCCC#Cc1cc(OC)ccc1NC
InChIInChI=1S/C14H18N2.C13H17NO/c1-12-5-7-16(11-12)8-6-13-3-2-4-14(9-13)10-15;1-4-5-6-7-11-10-12(15-3)8-9-13(11)14-2/h2-4,9,12H,5-8,11H2,1H3;8-10,14H,4-5H2,1-3H3
InChIKeyXNOVXXLXHNZKMP-UHFFFAOYSA-N
XLogP5.33
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-2-pent-1-ynylaniline;3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile?
The IUPAC name of 4-methoxy-N-methyl-2-pent-1-ynylaniline;3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile (CID 170958102) is 4-methoxy-N-methyl-2-pent-1-ynylaniline;3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-methoxy-N-methyl-2-pent-1-ynylaniline;3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile?
The canonical SMILES for 4-methoxy-N-methyl-2-pent-1-ynylaniline;3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile is CC1CCN(CCc2cccc(C#N)c2)C1.CCCC#Cc1cc(OC)ccc1NC.
What is the InChIKey of 4-methoxy-N-methyl-2-pent-1-ynylaniline;3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile?
The InChIKey is XNOVXXLXHNZKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2.C13H17NO/c1-12-5-7-16(11-12)8-6-13-3-2-4-14(9-13)10-15;1-4-5-6-7-11-10-12(15-3)8-9-13(11)14-2/h2-4,9,12H,5-8,11H2,1H3;8-10,14H,4-5H2,1-3H3.
What are the key properties of 4-methoxy-N-methyl-2-pent-1-ynylaniline;3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile?
4-methoxy-N-methyl-2-pent-1-ynylaniline;3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile has a molecular weight of 417.60 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-2-pent-1-ynylaniline;3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile is sourced from PubChem (CID 170958102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).