(E)-N-methyl-3-[4-[[(111C)methyl(1-tricyclo[4.3.1.13,8]undecanylmethyl)amino]methyl]phenyl]prop-2-enamide

C24H34N2O — CID 122548335

IUPAC(E)-N-methyl-3-[4-[[(111C)methyl(1-tricyclo[4.3.1.13,8]undecanylmethyl)amino]methyl]phenyl]prop-2-enamide
SMILESCNC(=O)/C=C/c1ccc(CN([11CH3])CC23CC4CCC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H34N2O/c1-25-23(27)10-9-18-3-5-19(6-4-18)16-26(2)17-24-13-20-7-8-21(14-24)12-22(11-20)15-24/h3-6,9-10,20-22H,7-8,11-17H2,1-2H3,(H,25,27)/b10-9+/i2-1
InChIKeyFKJSXZITRWZRBZ-QEMOTPMJSA-N
MW365.55 g/mol
LogP4.48
Rot. Bonds6

About (E)-N-methyl-3-[4-[[(111C)methyl(1-tricyclo[4.3.1.13,8]undecanylmethyl)amino]methyl]phenyl]prop-2-enamide

(E)-N-methyl-3-[4-[[(111C)methyl(1-tricyclo[4.3.1.13,8]undecanylmethyl)amino]methyl]phenyl]prop-2-enamide (PubChem CID 122548335) has the molecular formula C24H34N2O and a molecular weight of 365.55 g/mol. Its IUPAC name is (E)-N-methyl-3-[4-[[(111C)methyl(1-tricyclo[4.3.1.13,8]undecanylmethyl)amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-3-[4-[[(111C)methyl(1-tricyclo[4.3.1.13,8]undecanylmethyl)amino]methyl]phenyl]prop-2-enamide
PubChem CID122548335
Molecular FormulaC24H34N2O
Molecular Weight365.55 g/mol
Exact Mass365.28
IUPAC Name(E)-N-methyl-3-[4-[[(111C)methyl(1-tricyclo[4.3.1.13,8]undecanylmethyl)amino]methyl]phenyl]prop-2-enamide
SMILESCNC(=O)/C=C/c1ccc(CN([11CH3])CC23CC4CCC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H34N2O/c1-25-23(27)10-9-18-3-5-19(6-4-18)16-26(2)17-24-13-20-7-8-21(14-24)12-22(11-20)15-24/h3-6,9-10,20-22H,7-8,11-17H2,1-2H3,(H,25,27)/b10-9+/i2-1
InChIKeyFKJSXZITRWZRBZ-QEMOTPMJSA-N
XLogP4.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[[1-adamantylmethyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 90479372
(E)-3-[4-[[1-adamantylmethyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 169494176
(E)-3-[4-[[1-adamantyl(methyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118699484
1-adamantylmethyl-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamic acid
CID 123831022
(E)-3-[4-[[1-adamantylmethyl(ethenyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 137445153
(E)-N-(2-amino-4-fluorophenyl)-3-[4-[[methyl(3-tricyclo[3.3.1.03,7]nonanylmethyl)amino]methyl]phenyl]prop-2-enamide
CID 118699562
N-(1-adamantylmethyl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine
CID 122548330
(E)-N-hydroxy-3-[4-[[methyl(propyl)amino]methyl]phenyl]prop-2-enamide
CID 20579481
(E)-N-methyl-3-[4-(methylaminomethyl)phenyl]prop-2-enamide
CID 164990335
(E)-N-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide
CID 70527941
N-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide
CID 70527944
(E)-3-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]prop-2-enoic acid
CID 109375467

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-3-[4-[[(111C)methyl(1-tricyclo[4.3.1.13,8]undecanylmethyl)amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-methyl-3-[4-[[(111C)methyl(1-tricyclo[4.3.1.13,8]undecanylmethyl)amino]methyl]phenyl]prop-2-enamide (CID 122548335) is (E)-N-methyl-3-[4-[[(111C)methyl(1-tricyclo[4.3.1.13,8]undecanylmethyl)amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-3-[4-[[(111C)methyl(1-tricyclo[4.3.1.13,8]undecanylmethyl)amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-methyl-3-[4-[[(111C)methyl(1-tricyclo[4.3.1.13,8]undecanylmethyl)amino]methyl]phenyl]prop-2-enamide is CNC(=O)/C=C/c1ccc(CN([11CH3])CC23CC4CCC(CC(C4)C2)C3)cc1.
What is the InChIKey of (E)-N-methyl-3-[4-[[(111C)methyl(1-tricyclo[4.3.1.13,8]undecanylmethyl)amino]methyl]phenyl]prop-2-enamide?
The InChIKey is FKJSXZITRWZRBZ-QEMOTPMJSA-N. The full InChI is InChI=1S/C24H34N2O/c1-25-23(27)10-9-18-3-5-19(6-4-18)16-26(2)17-24-13-20-7-8-21(14-24)12-22(11-20)15-24/h3-6,9-10,20-22H,7-8,11-17H2,1-2H3,(H,25,27)/b10-9+/i2-1.
What are the key properties of (E)-N-methyl-3-[4-[[(111C)methyl(1-tricyclo[4.3.1.13,8]undecanylmethyl)amino]methyl]phenyl]prop-2-enamide?
(E)-N-methyl-3-[4-[[(111C)methyl(1-tricyclo[4.3.1.13,8]undecanylmethyl)amino]methyl]phenyl]prop-2-enamide has a molecular weight of 365.55 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-3-[4-[[(111C)methyl(1-tricyclo[4.3.1.13,8]undecanylmethyl)amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 122548335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).