methyl 4-[2-(3-methylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate

C19H25NO3 — CID 71534850

IUPACmethyl 4-[2-(3-methylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate
SMILESC=CCN(CCc1cccc(C)c1)C(=O)C(=C)CCC(=O)OC
InChIInChI=1S/C19H25NO3/c1-5-12-20(13-11-17-8-6-7-15(2)14-17)19(22)16(3)9-10-18(21)23-4/h5-8,14H,1,3,9-13H2,2,4H3
InChIKeyQOEBWKCQTFECEP-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.06
Rot. Bonds9

About methyl 4-[2-(3-methylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate

methyl 4-[2-(3-methylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate (PubChem CID 71534850) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is methyl 4-[2-(3-methylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-methylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate
PubChem CID71534850
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Namemethyl 4-[2-(3-methylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate
SMILESC=CCN(CCc1cccc(C)c1)C(=O)C(=C)CCC(=O)OC
InChIInChI=1S/C19H25NO3/c1-5-12-20(13-11-17-8-6-7-15(2)14-17)19(22)16(3)9-10-18(21)23-4/h5-8,14H,1,3,9-13H2,2,4H3
InChIKeyQOEBWKCQTFECEP-UHFFFAOYSA-N
XLogP3.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(3-nitrophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate
CID 71534557
methyl 4-[2-(4-tert-butylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate
CID 71534853
methyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate
CID 115232585
methyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate
CID 115233522
3-amino-N-[(3-methylphenyl)methyl]-N-prop-2-enylpropanamide
CID 92930005
(E)-4-[(3-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid
CID 39360086
1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]-1-prop-2-enylurea
CID 111424149
methyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate
CID 115174419
N,N-bis(2-methoxyethyl)-3-(3-methylphenyl)propanamide
CID 86913071
1-(3-methylphenyl)hept-6-en-3-one
CID 105104547
3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-[(3-methylphenyl)methyl]propanamide
CID 113121353
methyl 3-[[2-(3-methylphenyl)acetyl]-propan-2-ylamino]propanoate
CID 56789344

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-methylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate?
The IUPAC name of methyl 4-[2-(3-methylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate (CID 71534850) is methyl 4-[2-(3-methylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate.
What is the SMILES notation for methyl 4-[2-(3-methylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate?
The canonical SMILES for methyl 4-[2-(3-methylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate is C=CCN(CCc1cccc(C)c1)C(=O)C(=C)CCC(=O)OC.
What is the InChIKey of methyl 4-[2-(3-methylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate?
The InChIKey is QOEBWKCQTFECEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-5-12-20(13-11-17-8-6-7-15(2)14-17)19(22)16(3)9-10-18(21)23-4/h5-8,14H,1,3,9-13H2,2,4H3.
What are the key properties of methyl 4-[2-(3-methylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate?
methyl 4-[2-(3-methylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate has a molecular weight of 315.41 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-methylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate is sourced from PubChem (CID 71534850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).