1-(dimethylamino)ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate;hydrochloride

C21H24ClNO3 — CID 175001526

IUPAC1-(dimethylamino)ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate;hydrochloride
SMILESC=C(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)OC(C)N(C)C.Cl
InChIInChI=1S/C21H23NO3.ClH/c1-15(21(24)25-16(2)22(3)4)14-17-10-12-19(13-11-17)20(23)18-8-6-5-7-9-18;/h5-13,16H,1,14H2,2-4H3;1H
InChIKeyQFOGRQSKAVKYCF-UHFFFAOYSA-N
MW373.88 g/mol
LogP3.89
Rot. Bonds7

About 1-(dimethylamino)ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate;hydrochloride

1-(dimethylamino)ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate;hydrochloride (PubChem CID 175001526) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is 1-(dimethylamino)ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate;hydrochloride.

Molecular Properties

Compound Name1-(dimethylamino)ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate;hydrochloride
PubChem CID175001526
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name1-(dimethylamino)ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate;hydrochloride
SMILESC=C(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)OC(C)N(C)C.Cl
InChIInChI=1S/C21H23NO3.ClH/c1-15(21(24)25-16(2)22(3)4)14-17-10-12-19(13-11-17)20(23)18-8-6-5-7-9-18;/h5-13,16H,1,14H2,2-4H3;1H
InChIKeyQFOGRQSKAVKYCF-UHFFFAOYSA-N
XLogP3.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate
CID 57466037
1-(dimethylamino)ethyl 2-phenylacetate
CID 88661320
1-(dimethylamino)ethyl 2-methylprop-2-enoate;phenylmethanamine
CID 174596422
1-(dimethylamino)ethyl 2-oxo-4-phenylbutanoate
CID 21295116
1-prop-2-enoxyethyl 2-benzylprop-2-enoate
CID 170169026
bis([4-[(dimethylamino)methyl]phenyl]-phenylmethanone);2-methylidenebutanoic acid;hydrochloride
CID 173014587
methyl 2-benzylprop-2-enoate
CID 575761
(4-benzoylphenyl)methyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 142702934
(4-benzoylphenyl)methyl 2-methylprop-2-enoate
CID 140797450
[4-[1-(dimethylamino)ethoxy]phenyl]-(4-phenylmethoxyphenyl)methanone
CID 18988707
[4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride
CID 175497028
[4-[2-(dimethylamino)ethyl]phenyl]-phenylmethanone
CID 44720417

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate;hydrochloride?
The IUPAC name of 1-(dimethylamino)ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate;hydrochloride (CID 175001526) is 1-(dimethylamino)ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate;hydrochloride.
What is the SMILES notation for 1-(dimethylamino)ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate;hydrochloride?
The canonical SMILES for 1-(dimethylamino)ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate;hydrochloride is C=C(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)OC(C)N(C)C.Cl.
What is the InChIKey of 1-(dimethylamino)ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate;hydrochloride?
The InChIKey is QFOGRQSKAVKYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3.ClH/c1-15(21(24)25-16(2)22(3)4)14-17-10-12-19(13-11-17)20(23)18-8-6-5-7-9-18;/h5-13,16H,1,14H2,2-4H3;1H.
What are the key properties of 1-(dimethylamino)ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate;hydrochloride?
1-(dimethylamino)ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate;hydrochloride has a molecular weight of 373.88 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate;hydrochloride is sourced from PubChem (CID 175001526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).