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

C18H22N2O5 — CID 71534557

IUPACmethyl 4-[2-(3-nitrophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate
SMILESC=CCN(CCc1cccc([N+](=O)[O-])c1)C(=O)C(=C)CCC(=O)OC
InChIInChI=1S/C18H22N2O5/c1-4-11-19(18(22)14(2)8-9-17(21)25-3)12-10-15-6-5-7-16(13-15)20(23)24/h4-7,13H,1-2,8-12H2,3H3
InChIKeyMELIAQXNZVDKSJ-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.66
Rot. Bonds10

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

methyl 4-[2-(3-nitrophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate (PubChem CID 71534557) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl 4-[2-(3-nitrophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-nitrophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate
PubChem CID71534557
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namemethyl 4-[2-(3-nitrophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate
SMILESC=CCN(CCc1cccc([N+](=O)[O-])c1)C(=O)C(=C)CCC(=O)OC
InChIInChI=1S/C18H22N2O5/c1-4-11-19(18(22)14(2)8-9-17(21)25-3)12-10-15-6-5-7-16(13-15)20(23)24/h4-7,13H,1-2,8-12H2,3H3
InChIKeyMELIAQXNZVDKSJ-UHFFFAOYSA-N
XLogP2.66
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-(3-methylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate
CID 71534850
3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide
CID 119308763
1-methyl-3-[2-(3-nitrophenyl)ethyl]-1-prop-2-enylurea
CID 91649765
2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide
CID 119758126
2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol
CID 111423236
2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid
CID 104541001
N-ethyl-3-nitro-N-prop-2-enylbenzamide
CID 84558938
N-[2-(3-nitrophenyl)ethyl]-N-propan-2-ylpropan-2-amine
CID 54270928
3-[[methyl-[2-(3-nitrophenyl)ethyl]carbamoyl]amino]propanoic acid
CID 122018201
2-[2-methoxyethyl-[3-(3-nitrophenyl)propanoyl]amino]acetic acid
CID 119348154
6-(3-nitrophenyl)-3-oxohexanoic acid
CID 174459933
2-methoxy-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 112685838

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-nitrophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate?
The IUPAC name of methyl 4-[2-(3-nitrophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate (CID 71534557) is methyl 4-[2-(3-nitrophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate.
What is the SMILES notation for methyl 4-[2-(3-nitrophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate?
The canonical SMILES for methyl 4-[2-(3-nitrophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate is C=CCN(CCc1cccc([N+](=O)[O-])c1)C(=O)C(=C)CCC(=O)OC.
What is the InChIKey of methyl 4-[2-(3-nitrophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate?
The InChIKey is MELIAQXNZVDKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-4-11-19(18(22)14(2)8-9-17(21)25-3)12-10-15-6-5-7-16(13-15)20(23)24/h4-7,13H,1-2,8-12H2,3H3.
What are the key properties of methyl 4-[2-(3-nitrophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate?
methyl 4-[2-(3-nitrophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate has a molecular weight of 346.38 g/mol, XLogP of 2.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-nitrophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate is sourced from PubChem (CID 71534557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).