N-[[5-(4-cyanophenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide

C24H29N3O2 — CID 69166384

IUPACN-[[5-(4-cyanophenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
SMILESCCOc1ccc(-c2ccc(C#N)cc2)cc1CNC(=O)C1CCC(NC)CC1
InChIInChI=1S/C24H29N3O2/c1-3-29-23-13-10-20(18-6-4-17(15-25)5-7-18)14-21(23)16-27-24(28)19-8-11-22(26-2)12-9-19/h4-7,10,13-14,19,22,26H,3,8-9,11-12,16H2,1-2H3,(H,27,28)
InChIKeyOJEDIMYIJZEVFV-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.02
Rot. Bonds7

About N-[[5-(4-cyanophenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide

N-[[5-(4-cyanophenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide (PubChem CID 69166384) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-[[5-(4-cyanophenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[5-(4-cyanophenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
PubChem CID69166384
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC NameN-[[5-(4-cyanophenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
SMILESCCOc1ccc(-c2ccc(C#N)cc2)cc1CNC(=O)C1CCC(NC)CC1
InChIInChI=1S/C24H29N3O2/c1-3-29-23-13-10-20(18-6-4-17(15-25)5-7-18)14-21(23)16-27-24(28)19-8-11-22(26-2)12-9-19/h4-7,10,13-14,19,22,26H,3,8-9,11-12,16H2,1-2H3,(H,27,28)
InChIKeyOJEDIMYIJZEVFV-UHFFFAOYSA-N
XLogP4.02
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-cyanophenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-[[5-(4-cyanophenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide (CID 69166384) is N-[[5-(4-cyanophenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[[5-(4-cyanophenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-[[5-(4-cyanophenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide is CCOc1ccc(-c2ccc(C#N)cc2)cc1CNC(=O)C1CCC(NC)CC1.
What is the InChIKey of N-[[5-(4-cyanophenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide?
The InChIKey is OJEDIMYIJZEVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-3-29-23-13-10-20(18-6-4-17(15-25)5-7-18)14-21(23)16-27-24(28)19-8-11-22(26-2)12-9-19/h4-7,10,13-14,19,22,26H,3,8-9,11-12,16H2,1-2H3,(H,27,28).
What are the key properties of N-[[5-(4-cyanophenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide?
N-[[5-(4-cyanophenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-cyanophenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 69166384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).