N-cycloheptyl-2-[2-(N-ethylanilino)ethyl]-3-oxo-1H-isoindole-1-carboxamide

C26H33N3O2 — CID 4550253

IUPACN-cycloheptyl-2-[2-(N-ethylanilino)ethyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCCN(CCN1C(=O)c2ccccc2C1C(=O)NC1CCCCCC1)c1ccccc1
InChIInChI=1S/C26H33N3O2/c1-2-28(21-14-8-5-9-15-21)18-19-29-24(22-16-10-11-17-23(22)26(29)31)25(30)27-20-12-6-3-4-7-13-20/h5,8-11,14-17,20,24H,2-4,6-7,12-13,18-19H2,1H3,(H,27,30)
InChIKeyCNDJMXACUQJVHW-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.55
Rot. Bonds7

About N-cycloheptyl-2-[2-(N-ethylanilino)ethyl]-3-oxo-1H-isoindole-1-carboxamide

N-cycloheptyl-2-[2-(N-ethylanilino)ethyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 4550253) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-cycloheptyl-2-[2-(N-ethylanilino)ethyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-2-[2-(N-ethylanilino)ethyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID4550253
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC NameN-cycloheptyl-2-[2-(N-ethylanilino)ethyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCCN(CCN1C(=O)c2ccccc2C1C(=O)NC1CCCCCC1)c1ccccc1
InChIInChI=1S/C26H33N3O2/c1-2-28(21-14-8-5-9-15-21)18-19-29-24(22-16-10-11-17-23(22)26(29)31)25(30)27-20-12-6-3-4-7-13-20/h5,8-11,14-17,20,24H,2-4,6-7,12-13,18-19H2,1H3,(H,27,30)
InChIKeyCNDJMXACUQJVHW-UHFFFAOYSA-N
XLogP4.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carboxamide
CID 68771680
N-cycloheptyl-3-oxo-2-(3-pyrrolidin-1-ium-1-ylpropyl)-1H-isoindole-1-carboxamide
CID 4063441
N-cyclooctyl-2-[(4-ethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 3585142
N-cycloheptyl-3-oxo-2-propan-2-yl-1H-isoindole-1-carboxamide
CID 3238693
N-cycloheptyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide
CID 4247773
N-cyclohexyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide
CID 11840716
2-cyclooctyl-N-cyclopentyl-3-oxo-1H-isoindole-1-carboxamide
CID 4252906
N-cyclohexyl-2-cyclopentyl-3-oxo-1H-isoindole-1-carboxamide
CID 3293225
N-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 3585145
(1R)-N-cycloheptyl-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096121
3-cyclohexyl-1-ethyl-1-phenylurea
CID 17371090
N-cyclohexyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4076688

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-[2-(N-ethylanilino)ethyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of N-cycloheptyl-2-[2-(N-ethylanilino)ethyl]-3-oxo-1H-isoindole-1-carboxamide (CID 4550253) is N-cycloheptyl-2-[2-(N-ethylanilino)ethyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-cycloheptyl-2-[2-(N-ethylanilino)ethyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for N-cycloheptyl-2-[2-(N-ethylanilino)ethyl]-3-oxo-1H-isoindole-1-carboxamide is CCN(CCN1C(=O)c2ccccc2C1C(=O)NC1CCCCCC1)c1ccccc1.
What is the InChIKey of N-cycloheptyl-2-[2-(N-ethylanilino)ethyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is CNDJMXACUQJVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-2-28(21-14-8-5-9-15-21)18-19-29-24(22-16-10-11-17-23(22)26(29)31)25(30)27-20-12-6-3-4-7-13-20/h5,8-11,14-17,20,24H,2-4,6-7,12-13,18-19H2,1H3,(H,27,30).
What are the key properties of N-cycloheptyl-2-[2-(N-ethylanilino)ethyl]-3-oxo-1H-isoindole-1-carboxamide?
N-cycloheptyl-2-[2-(N-ethylanilino)ethyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 419.57 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-[2-(N-ethylanilino)ethyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 4550253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).