[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride

C24H29Cl3N2O2 — CID 25267735

IUPAC[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride
SMILESC[N+](C)(Cc1ccc(CNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1.[Cl-]
InChIInChI=1S/C24H28Cl2N2O2.ClH/c1-28(2,21-11-13-30-14-12-21)17-20-5-3-19(4-6-20)16-27-24(29)10-8-18-7-9-22(25)23(26)15-18;/h3-10,15,21H,11-14,16-17H2,1-2H3;1H/b10-8+;
InChIKeyYJNWQMAVGNASGH-VRTOBVRTSA-N
MW483.87 g/mol
LogP2.08
Rot. Bonds7

About [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride

[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride (PubChem CID 25267735) has the molecular formula C24H29Cl3N2O2 and a molecular weight of 483.87 g/mol. Its IUPAC name is [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride.

Molecular Properties

Compound Name[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride
PubChem CID25267735
Molecular FormulaC24H29Cl3N2O2
Molecular Weight483.87 g/mol
Exact Mass482.13
IUPAC Name[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride
SMILESC[N+](C)(Cc1ccc(CNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1.[Cl-]
InChIInChI=1S/C24H28Cl2N2O2.ClH/c1-28(2,21-11-13-30-14-12-21)17-20-5-3-19(4-6-20)16-27-24(29)10-8-18-7-9-22(25)23(26)15-18;/h3-10,15,21H,11-14,16-17H2,1-2H3;1H/b10-8+;
InChIKeyYJNWQMAVGNASGH-VRTOBVRTSA-N
XLogP2.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.87
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 25267736
[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-methyl-(oxan-4-yl)azanium
CID 143173977
dimethyl-(oxan-4-yl)-[[4-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]methyl]azanium
CID 25269512
[4-[[3-(3-bromophenyl)prop-2-enoylamino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium chloride
CID 74439782
(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide
CID 898158
4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 134052074
[4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 42632890
3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 3261410
N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 5049384
(E)-3-(3,4-dichlorophenyl)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]prop-2-enamide
CID 108761232
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide
CID 33029863
(E)-3-(3-chloro-4-fluorophenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
CID 24613271

Frequently Asked Questions

What is the IUPAC name of [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride?
The IUPAC name of [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride (CID 25267735) is [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride.
What is the SMILES notation for [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride?
The canonical SMILES for [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride is C[N+](C)(Cc1ccc(CNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1.[Cl-].
What is the InChIKey of [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride?
The InChIKey is YJNWQMAVGNASGH-VRTOBVRTSA-N. The full InChI is InChI=1S/C24H28Cl2N2O2.ClH/c1-28(2,21-11-13-30-14-12-21)17-20-5-3-19(4-6-20)16-27-24(29)10-8-18-7-9-22(25)23(26)15-18;/h3-10,15,21H,11-14,16-17H2,1-2H3;1H/b10-8+;.
What are the key properties of [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride?
[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride has a molecular weight of 483.87 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride is sourced from PubChem (CID 25267735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).