N-[3-cyano-1-[4-[2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]anilino]-1-oxopropan-2-yl]tetradecanamide

C37H49N5O2 — CID 175055098

IUPACN-[3-cyano-1-[4-[2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]anilino]-1-oxopropan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(CC#N)C(=O)Nc1ccc(C=CC2=CC(=C(C#N)C#N)CC(C)(C)C2)cc1
InChIInChI=1S/C37H49N5O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-35(43)42-34(22-23-38)36(44)41-33-20-18-29(19-21-33)16-17-30-24-31(32(27-39)28-40)26-37(2,3)25-30/h16-21,24,34H,4-15,22,25-26H2,1-3H3,(H,41,44)(H,42,43)
InChIKeyDDQHXORGIGZETN-UHFFFAOYSA-N
MW595.83 g/mol
LogP8.83
Rot. Bonds18

About N-[3-cyano-1-[4-[2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]anilino]-1-oxopropan-2-yl]tetradecanamide

N-[3-cyano-1-[4-[2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]anilino]-1-oxopropan-2-yl]tetradecanamide (PubChem CID 175055098) has the molecular formula C37H49N5O2 and a molecular weight of 595.83 g/mol. Its IUPAC name is N-[3-cyano-1-[4-[2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]anilino]-1-oxopropan-2-yl]tetradecanamide.

Molecular Properties

Compound NameN-[3-cyano-1-[4-[2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]anilino]-1-oxopropan-2-yl]tetradecanamide
PubChem CID175055098
Molecular FormulaC37H49N5O2
Molecular Weight595.83 g/mol
Exact Mass595.39
IUPAC NameN-[3-cyano-1-[4-[2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]anilino]-1-oxopropan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(CC#N)C(=O)Nc1ccc(C=CC2=CC(=C(C#N)C#N)CC(C)(C)C2)cc1
InChIInChI=1S/C37H49N5O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-35(43)42-34(22-23-38)36(44)41-33-20-18-29(19-21-33)16-17-30-24-31(32(27-39)28-40)26-37(2,3)25-30/h16-21,24,34H,4-15,22,25-26H2,1-3H3,(H,41,44)(H,42,43)
InChIKeyDDQHXORGIGZETN-UHFFFAOYSA-N
XLogP8.83
TPSA129.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.83
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]acetamide
CID 9032671
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CID 127035783
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495
N-[4-(methoxymethyl)phenyl]-2-(tetradecanoylamino)butanediamide
CID 146382022
(2R)-N-[4-(methoxymethyl)phenyl]-2-(tetradecanoylamino)butanediamide
CID 146382019
N-[4-[3,5-bis[4-(12-hydroxyoctadecanoylamino)phenyl]phenyl]phenyl]-12-hydroxyoctadecanamide
CID 132572427
ethyl (E)-2-cyano-3-[4-(decanoylamino)phenyl]prop-2-enoate
CID 22706785
2-[3-[(E)-2-[4-(N-[4-[[3-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-5-(dicyanomethylidene)-1-methylcyclohex-3-en-1-yl]methyl]phenyl]anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 154991976
2-methyl-N-[4-[(tetradecanoylamino)carbamoyl]phenyl]propanamide
CID 54792173
N-[(2S,3S)-1-(4-ethynylanilino)-3-methyl-1-oxopentan-2-yl]undecanamide
CID 59008327
N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-[4-[2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]anilino]-1-oxopropan-2-yl]tetradecanamide?
The IUPAC name of N-[3-cyano-1-[4-[2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]anilino]-1-oxopropan-2-yl]tetradecanamide (CID 175055098) is N-[3-cyano-1-[4-[2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]anilino]-1-oxopropan-2-yl]tetradecanamide.
What is the SMILES notation for N-[3-cyano-1-[4-[2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]anilino]-1-oxopropan-2-yl]tetradecanamide?
The canonical SMILES for N-[3-cyano-1-[4-[2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]anilino]-1-oxopropan-2-yl]tetradecanamide is CCCCCCCCCCCCCC(=O)NC(CC#N)C(=O)Nc1ccc(C=CC2=CC(=C(C#N)C#N)CC(C)(C)C2)cc1.
What is the InChIKey of N-[3-cyano-1-[4-[2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]anilino]-1-oxopropan-2-yl]tetradecanamide?
The InChIKey is DDQHXORGIGZETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-35(43)42-34(22-23-38)36(44)41-33-20-18-29(19-21-33)16-17-30-24-31(32(27-39)28-40)26-37(2,3)25-30/h16-21,24,34H,4-15,22,25-26H2,1-3H3,(H,41,44)(H,42,43).
What are the key properties of N-[3-cyano-1-[4-[2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]anilino]-1-oxopropan-2-yl]tetradecanamide?
N-[3-cyano-1-[4-[2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]anilino]-1-oxopropan-2-yl]tetradecanamide has a molecular weight of 595.83 g/mol, XLogP of 8.83, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-[4-[2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]anilino]-1-oxopropan-2-yl]tetradecanamide is sourced from PubChem (CID 175055098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).