methyl 2-[(R)-anilino-(3-methylphenyl)methyl]prop-2-enoate

C18H19NO2 — CID 132560929

IUPACmethyl 2-[(R)-anilino-(3-methylphenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H](Nc1ccccc1)c1cccc(C)c1
InChIInChI=1S/C18H19NO2/c1-13-8-7-9-15(12-13)17(14(2)18(20)21-3)19-16-10-5-4-6-11-16/h4-12,17,19H,2H2,1,3H3/t17-/m0/s1
InChIKeyKMKMRSJRRWJMRT-KRWDZBQOSA-N
MW281.36 g/mol
LogP3.88
Rot. Bonds5

About methyl 2-[(R)-anilino-(3-methylphenyl)methyl]prop-2-enoate

methyl 2-[(R)-anilino-(3-methylphenyl)methyl]prop-2-enoate (PubChem CID 132560929) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is methyl 2-[(R)-anilino-(3-methylphenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(R)-anilino-(3-methylphenyl)methyl]prop-2-enoate
PubChem CID132560929
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Namemethyl 2-[(R)-anilino-(3-methylphenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H](Nc1ccccc1)c1cccc(C)c1
InChIInChI=1S/C18H19NO2/c1-13-8-7-9-15(12-13)17(14(2)18(20)21-3)19-16-10-5-4-6-11-16/h4-12,17,19H,2H2,1,3H3/t17-/m0/s1
InChIKeyKMKMRSJRRWJMRT-KRWDZBQOSA-N
XLogP3.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-anilino-2-(3-methylphenyl)acetate
CID 54889768
ethyl 2-[(R)-anilino(phenyl)methyl]prop-2-enoate
CID 102132707
methyl 2-[(R)-(4-ethynylanilino)-phenylmethyl]prop-2-enoate
CID 154719271
methyl 2-benzhydrylprop-2-enoate
CID 67016942
methyl 2-[(4-methoxyanilino)-naphthalen-2-ylmethyl]prop-2-enoate
CID 166436763
methyl 2-[(R)-anilino-(4-phenylmethoxyphenyl)methyl]prop-2-enoate
CID 132560936
methyl 2-anilino-2-(3-iodophenyl)acetate
CID 114283019
ethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate
CID 123595092
N-(2-methoxy-1-phenylprop-2-enyl)aniline
CID 101212442
2-anilino-2-(3-methoxyphenyl)acetamide
CID 54889449
methyl 2-(2-methylanilino)-2-(3-methylphenyl)acetate
CID 60992633
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 14352064

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(R)-anilino-(3-methylphenyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(R)-anilino-(3-methylphenyl)methyl]prop-2-enoate (CID 132560929) is methyl 2-[(R)-anilino-(3-methylphenyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(R)-anilino-(3-methylphenyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(R)-anilino-(3-methylphenyl)methyl]prop-2-enoate is C=C(C(=O)OC)[C@H](Nc1ccccc1)c1cccc(C)c1.
What is the InChIKey of methyl 2-[(R)-anilino-(3-methylphenyl)methyl]prop-2-enoate?
The InChIKey is KMKMRSJRRWJMRT-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO2/c1-13-8-7-9-15(12-13)17(14(2)18(20)21-3)19-16-10-5-4-6-11-16/h4-12,17,19H,2H2,1,3H3/t17-/m0/s1.
What are the key properties of methyl 2-[(R)-anilino-(3-methylphenyl)methyl]prop-2-enoate?
methyl 2-[(R)-anilino-(3-methylphenyl)methyl]prop-2-enoate has a molecular weight of 281.36 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(R)-anilino-(3-methylphenyl)methyl]prop-2-enoate is sourced from PubChem (CID 132560929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).