6-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]-4-methylanilino]pyridine-3-carbonitrile

C28H28N4O2 — CID 91528059

IUPAC6-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]-4-methylanilino]pyridine-3-carbonitrile
SMILESCOc1cccc(C=C/C=N/c2cc(C)ccc2Nc2ccc(C#N)cn2)c1OC1CCCC1
InChIInChI=1S/C28H28N4O2/c1-20-12-14-24(32-27-15-13-21(18-29)19-31-27)25(17-20)30-16-6-8-22-7-5-11-26(33-2)28(22)34-23-9-3-4-10-23/h5-8,11-17,19,23H,3-4,9-10H2,1-2H3,(H,31,32)/b8-6?,30-16+
InChIKeyRTXLLEFTMJXNFH-BCRXJPHWSA-N
MW452.56 g/mol
LogP6.75
Rot. Bonds8

About 6-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]-4-methylanilino]pyridine-3-carbonitrile

6-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]-4-methylanilino]pyridine-3-carbonitrile (PubChem CID 91528059) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 6-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]-4-methylanilino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]-4-methylanilino]pyridine-3-carbonitrile
PubChem CID91528059
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name6-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]-4-methylanilino]pyridine-3-carbonitrile
SMILESCOc1cccc(C=C/C=N/c2cc(C)ccc2Nc2ccc(C#N)cn2)c1OC1CCCC1
InChIInChI=1S/C28H28N4O2/c1-20-12-14-24(32-27-15-13-21(18-29)19-31-27)25(17-20)30-16-6-8-22-7-5-11-26(33-2)28(22)34-23-9-3-4-10-23/h5-8,11-17,19,23H,3-4,9-10H2,1-2H3,(H,31,32)/b8-6?,30-16+
InChIKeyRTXLLEFTMJXNFH-BCRXJPHWSA-N
XLogP6.75
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]-4-methylanilino]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]-4-methylanilino]pyridine-3-carbonitrile (CID 91528059) is 6-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]-4-methylanilino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]-4-methylanilino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]-4-methylanilino]pyridine-3-carbonitrile is COc1cccc(C=C/C=N/c2cc(C)ccc2Nc2ccc(C#N)cn2)c1OC1CCCC1.
What is the InChIKey of 6-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]-4-methylanilino]pyridine-3-carbonitrile?
The InChIKey is RTXLLEFTMJXNFH-BCRXJPHWSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-20-12-14-24(32-27-15-13-21(18-29)19-31-27)25(17-20)30-16-6-8-22-7-5-11-26(33-2)28(22)34-23-9-3-4-10-23/h5-8,11-17,19,23H,3-4,9-10H2,1-2H3,(H,31,32)/b8-6?,30-16+.
What are the key properties of 6-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]-4-methylanilino]pyridine-3-carbonitrile?
6-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]-4-methylanilino]pyridine-3-carbonitrile has a molecular weight of 452.56 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]-4-methylanilino]pyridine-3-carbonitrile is sourced from PubChem (CID 91528059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).