(3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide

C21H33N3O2 — CID 134188665

IUPAC(3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOC)c(C)/c1=C/N(C)CC1CCN(C)CC1
InChIInChI=1S/C21H33N3O2/c1-16-6-7-19(21(25)22-10-13-26-5)17(2)20(16)15-24(4)14-18-8-11-23(3)12-9-18/h6-7,15,18H,1,8-14H2,2-5H3,(H,22,25)/b20-15+
InChIKeyUQSHNPSYOMKUDK-HMMYKYKNSA-N
MW359.51 g/mol
LogP0.79
Rot. Bonds7

About (3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide

(3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 134188665) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is (3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
PubChem CID134188665
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name(3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOC)c(C)/c1=C/N(C)CC1CCN(C)CC1
InChIInChI=1S/C21H33N3O2/c1-16-6-7-19(21(25)22-10-13-26-5)17(2)20(16)15-24(4)14-18-8-11-23(3)12-9-18/h6-7,15,18H,1,8-14H2,2-5H3,(H,22,25)/b20-15+
InChIKeyUQSHNPSYOMKUDK-HMMYKYKNSA-N
XLogP0.79
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide (CID 134188665) is (3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCCOC)c(C)/c1=C/N(C)CC1CCN(C)CC1.
What is the InChIKey of (3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is UQSHNPSYOMKUDK-HMMYKYKNSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-16-6-7-19(21(25)22-10-13-26-5)17(2)20(16)15-24(4)14-18-8-11-23(3)12-9-18/h6-7,15,18H,1,8-14H2,2-5H3,(H,22,25)/b20-15+.
What are the key properties of (3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
(3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 359.51 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 134188665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).