methyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate;hydrochloride

C16H22ClNO4 — CID 11174825

IUPACmethyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate;hydrochloride
SMILESCOC(=O)/C=C(/c1ccccc1)C(C)N(C)CC(=O)OC.Cl
InChIInChI=1S/C16H21NO4.ClH/c1-12(17(2)11-16(19)21-4)14(10-15(18)20-3)13-8-6-5-7-9-13;/h5-10,12H,11H2,1-4H3;1H/b14-10+;
InChIKeyUSFBNHOIFNHWDU-KMZJGFRYSA-N
MW327.81 g/mol
LogP2.16
Rot. Bonds6

About methyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate;hydrochloride

methyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate;hydrochloride (PubChem CID 11174825) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is methyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate;hydrochloride.

Molecular Properties

Compound Namemethyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate;hydrochloride
PubChem CID11174825
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Namemethyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate;hydrochloride
SMILESCOC(=O)/C=C(/c1ccccc1)C(C)N(C)CC(=O)OC.Cl
InChIInChI=1S/C16H21NO4.ClH/c1-12(17(2)11-16(19)21-4)14(10-15(18)20-3)13-8-6-5-7-9-13;/h5-10,12H,11H2,1-4H3;1H/b14-10+;
InChIKeyUSFBNHOIFNHWDU-KMZJGFRYSA-N
XLogP2.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate
CID 11336398
1-[2-(benzhydrylideneamino)oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;methyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate;hydrochloride
CID 45265672
methyl 4-methyl-3-phenylpent-2-enoate
CID 85106865
methyl (E)-4,4-dichloro-3-phenylbut-2-enoate
CID 121219418
methyl (Z)-3-[benzoyl(methyl)amino]-3-phenylprop-2-enoate
CID 71127944
methyl (E)-3-phenylpent-3-enoate
CID 10012736
methyl (E)-3-phenylbut-2-enoate
CID 5354835
methyl 2-[methyl(2-phenylpropanoyl)amino]acetate
CID 104916610
2-[ethyl(methyl)amino]-1-phenylpropan-1-one
CID 43794825
methyl 3-[2,2-diphenylethenyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate
CID 101032636
methyl 2-[methyl(1-thiophen-2-ylethyl)amino]acetate
CID 60699787
methyl (Z)-3,5-diphenylpent-2-enoate
CID 118455591

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate;hydrochloride?
The IUPAC name of methyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate;hydrochloride (CID 11174825) is methyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate;hydrochloride.
What is the SMILES notation for methyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate;hydrochloride?
The canonical SMILES for methyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate;hydrochloride is COC(=O)/C=C(/c1ccccc1)C(C)N(C)CC(=O)OC.Cl.
What is the InChIKey of methyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate;hydrochloride?
The InChIKey is USFBNHOIFNHWDU-KMZJGFRYSA-N. The full InChI is InChI=1S/C16H21NO4.ClH/c1-12(17(2)11-16(19)21-4)14(10-15(18)20-3)13-8-6-5-7-9-13;/h5-10,12H,11H2,1-4H3;1H/b14-10+;.
What are the key properties of methyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate;hydrochloride?
methyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate;hydrochloride has a molecular weight of 327.81 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate;hydrochloride is sourced from PubChem (CID 11174825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).