[(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate

C25H30N2O3 — CID 13080317

IUPAC[(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate
SMILESCCCCCOC1C(C(=O)OC(C#N)c2cccc(Nc3ccccc3)c2)C1(C)C
InChIInChI=1S/C25H30N2O3/c1-4-5-9-15-29-23-22(25(23,2)3)24(28)30-21(17-26)18-11-10-14-20(16-18)27-19-12-7-6-8-13-19/h6-8,10-14,16,21-23,27H,4-5,9,15H2,1-3H3
InChIKeyQBZQXJUNMXEESK-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.77
Rot. Bonds10

About [(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate

[(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate (PubChem CID 13080317) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is [(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate
PubChem CID13080317
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name[(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate
SMILESCCCCCOC1C(C(=O)OC(C#N)c2cccc(Nc3ccccc3)c2)C1(C)C
InChIInChI=1S/C25H30N2O3/c1-4-5-9-15-29-23-22(25(23,2)3)24(28)30-21(17-26)18-11-10-14-20(16-18)27-19-12-7-6-8-13-19/h6-8,10-14,16,21-23,27H,4-5,9,15H2,1-3H3
InChIKeyQBZQXJUNMXEESK-UHFFFAOYSA-N
XLogP5.77
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxylate
CID 13080316
[(3-anilinophenyl)-cyanomethyl] 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate
CID 13080308
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(3-hexoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54006580
cis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 118041385
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate
CID 23338858
cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
CID 12901015
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89060339
[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70479926
[(3-anilinophenyl)-cyanomethyl] 2-(3-chlorophenyl)-3-methylbutanoate
CID 13106591
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 57258683
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 3086172

Frequently Asked Questions

What is the IUPAC name of [(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate?
The IUPAC name of [(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate (CID 13080317) is [(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate.
What is the SMILES notation for [(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate?
The canonical SMILES for [(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate is CCCCCOC1C(C(=O)OC(C#N)c2cccc(Nc3ccccc3)c2)C1(C)C.
What is the InChIKey of [(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate?
The InChIKey is QBZQXJUNMXEESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-4-5-9-15-29-23-22(25(23,2)3)24(28)30-21(17-26)18-11-10-14-20(16-18)27-19-12-7-6-8-13-19/h6-8,10-14,16,21-23,27H,4-5,9,15H2,1-3H3.
What are the key properties of [(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate?
[(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate is sourced from PubChem (CID 13080317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).