N-[[3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]phenyl]methyl]-3-(methoxymethyl)-3-methylcyclohepta-1,4,6-triene-1-carboxamide;methoxyethane

C30H40N2O4 — CID 145065022

IUPACN-[[3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]phenyl]methyl]-3-(methoxymethyl)-3-methylcyclohepta-1,4,6-triene-1-carboxamide;methoxyethane
SMILESC=C/C(=C\C=C/C)C(=O)NCc1cccc(CNC(=O)C2=CC(C)(COC)C=CC=C2)c1.CCOC
InChIInChI=1S/C27H32N2O3.C3H8O/c1-5-7-13-23(6-2)25(30)28-18-21-11-10-12-22(16-21)19-29-26(31)24-14-8-9-15-27(3,17-24)20-32-4;1-3-4-2/h5-17H,2,18-20H2,1,3-4H3,(H,28,30)(H,29,31);3H2,1-2H3/b7-5-,23-13+;
InChIKeyIVMJYPYOOVUWOE-NTAOOKMESA-N
MW492.66 g/mol
LogP4.97
Rot. Bonds11

About N-[[3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]phenyl]methyl]-3-(methoxymethyl)-3-methylcyclohepta-1,4,6-triene-1-carboxamide;methoxyethane

N-[[3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]phenyl]methyl]-3-(methoxymethyl)-3-methylcyclohepta-1,4,6-triene-1-carboxamide;methoxyethane (PubChem CID 145065022) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is N-[[3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]phenyl]methyl]-3-(methoxymethyl)-3-methylcyclohepta-1,4,6-triene-1-carboxamide;methoxyethane.

Molecular Properties

Compound NameN-[[3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]phenyl]methyl]-3-(methoxymethyl)-3-methylcyclohepta-1,4,6-triene-1-carboxamide;methoxyethane
PubChem CID145065022
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC NameN-[[3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]phenyl]methyl]-3-(methoxymethyl)-3-methylcyclohepta-1,4,6-triene-1-carboxamide;methoxyethane
SMILESC=C/C(=C\C=C/C)C(=O)NCc1cccc(CNC(=O)C2=CC(C)(COC)C=CC=C2)c1.CCOC
InChIInChI=1S/C27H32N2O3.C3H8O/c1-5-7-13-23(6-2)25(30)28-18-21-11-10-12-22(16-21)19-29-26(31)24-14-8-9-15-27(3,17-24)20-32-4;1-3-4-2/h5-17H,2,18-20H2,1,3-4H3,(H,28,30)(H,29,31);3H2,1-2H3/b7-5-,23-13+;
InChIKeyIVMJYPYOOVUWOE-NTAOOKMESA-N
XLogP4.97
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[[3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]phenyl]methyl]-3-(methoxymethyl)-3-methylcyclohepta-1,4,6-triene-1-carboxamide;methoxyethane with MolForge

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Related Compounds

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(2E)-N-[(3-ethylphenyl)methyl]-2-[(E)-1-methoxyprop-1-enyl]penta-2,4-dienamide
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3-methoxy-N-[(3-methylphenyl)methyl]propanamide
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2-(methoxymethyl)-N-[[3-[[[2-(methoxymethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
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2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 107904710
1-(2-methoxyethoxymethyl)-3-[(3-methylphenyl)methyl]urea
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CID 46470743
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3-amino-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
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5-[[3-(methoxymethyl)phenyl]methylamino]-5-oxopentanoic acid
CID 54896405
4-methoxy-N-[[3-[[(4-methoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 4118576

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]phenyl]methyl]-3-(methoxymethyl)-3-methylcyclohepta-1,4,6-triene-1-carboxamide;methoxyethane?
The IUPAC name of N-[[3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]phenyl]methyl]-3-(methoxymethyl)-3-methylcyclohepta-1,4,6-triene-1-carboxamide;methoxyethane (CID 145065022) is N-[[3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]phenyl]methyl]-3-(methoxymethyl)-3-methylcyclohepta-1,4,6-triene-1-carboxamide;methoxyethane.
What is the SMILES notation for N-[[3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]phenyl]methyl]-3-(methoxymethyl)-3-methylcyclohepta-1,4,6-triene-1-carboxamide;methoxyethane?
The canonical SMILES for N-[[3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]phenyl]methyl]-3-(methoxymethyl)-3-methylcyclohepta-1,4,6-triene-1-carboxamide;methoxyethane is C=C/C(=C\C=C/C)C(=O)NCc1cccc(CNC(=O)C2=CC(C)(COC)C=CC=C2)c1.CCOC.
What is the InChIKey of N-[[3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]phenyl]methyl]-3-(methoxymethyl)-3-methylcyclohepta-1,4,6-triene-1-carboxamide;methoxyethane?
The InChIKey is IVMJYPYOOVUWOE-NTAOOKMESA-N. The full InChI is InChI=1S/C27H32N2O3.C3H8O/c1-5-7-13-23(6-2)25(30)28-18-21-11-10-12-22(16-21)19-29-26(31)24-14-8-9-15-27(3,17-24)20-32-4;1-3-4-2/h5-17H,2,18-20H2,1,3-4H3,(H,28,30)(H,29,31);3H2,1-2H3/b7-5-,23-13+;.
What are the key properties of N-[[3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]phenyl]methyl]-3-(methoxymethyl)-3-methylcyclohepta-1,4,6-triene-1-carboxamide;methoxyethane?
N-[[3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]phenyl]methyl]-3-(methoxymethyl)-3-methylcyclohepta-1,4,6-triene-1-carboxamide;methoxyethane has a molecular weight of 492.66 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]phenyl]methyl]-3-(methoxymethyl)-3-methylcyclohepta-1,4,6-triene-1-carboxamide;methoxyethane is sourced from PubChem (CID 145065022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).