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

C20H31N3O2 — CID 134188824

IUPAC(3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOC)c(C)/c1=C/N(C)CC1CCNCC1
InChIInChI=1S/C20H31N3O2/c1-15-5-6-18(20(24)22-11-12-25-4)16(2)19(15)14-23(3)13-17-7-9-21-10-8-17/h5-6,14,17,21H,1,7-13H2,2-4H3,(H,22,24)/b19-14+
InChIKeyLJENBQFXZAXJAL-XMHGGMMESA-N
MW345.49 g/mol
LogP0.45
Rot. Bonds7

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

(3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 134188824) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
PubChem CID134188824
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOC)c(C)/c1=C/N(C)CC1CCNCC1
InChIInChI=1S/C20H31N3O2/c1-15-5-6-18(20(24)22-11-12-25-4)16(2)19(15)14-23(3)13-17-7-9-21-10-8-17/h5-6,14,17,21H,1,7-13H2,2-4H3,(H,22,24)/b19-14+
InChIKeyLJENBQFXZAXJAL-XMHGGMMESA-N
XLogP0.45
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 50.45
H-Bond Donors ≤ 52
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(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide (CID 134188824) is (3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCCOC)c(C)/c1=C/N(C)CC1CCNCC1.
What is the InChIKey of (3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is LJENBQFXZAXJAL-XMHGGMMESA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15-5-6-18(20(24)22-11-12-25-4)16(2)19(15)14-23(3)13-17-7-9-21-10-8-17/h5-6,14,17,21H,1,7-13H2,2-4H3,(H,22,24)/b19-14+.
What are the key properties of (3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
(3E)-N-(2-methoxyethyl)-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 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(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 134188824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).