methyl 6-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]hex-5-enoate

C17H23NO4 — CID 69335080

IUPACmethyl 6-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]hex-5-enoate
SMILESCOC(=O)CCCC=Cc1cccc(C(=O)N(C)CCO)c1
InChIInChI=1S/C17H23NO4/c1-18(11-12-19)17(21)15-9-6-8-14(13-15)7-4-3-5-10-16(20)22-2/h4,6-9,13,19H,3,5,10-12H2,1-2H3
InChIKeyUESFAUYXMXVRFQ-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.11
Rot. Bonds8

About methyl 6-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]hex-5-enoate

methyl 6-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]hex-5-enoate (PubChem CID 69335080) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 6-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]hex-5-enoate.

Molecular Properties

Compound Namemethyl 6-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]hex-5-enoate
PubChem CID69335080
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl 6-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]hex-5-enoate
SMILESCOC(=O)CCCC=Cc1cccc(C(=O)N(C)CCO)c1
InChIInChI=1S/C17H23NO4/c1-18(11-12-19)17(21)15-9-6-8-14(13-15)7-4-3-5-10-16(20)22-2/h4,6-9,13,19H,3,5,10-12H2,1-2H3
InChIKeyUESFAUYXMXVRFQ-UHFFFAOYSA-N
XLogP2.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]hex-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971727
methyl 4-[[3-(dimethylamino)benzoyl]-methylamino]butanoate
CID 60714423
(Z)-6-(3-acetylphenyl)-N,N-dimethylhex-5-enamide
CID 138465388
2-[[3-[(Z)-5-[acetyl(methyl)amino]pent-1-enyl]benzoyl]amino]acetic acid
CID 138465537
N,N-dimethyl-3-[3-(methylamino)prop-1-enyl]benzamide
CID 169474233
2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid
CID 118144306
3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-oxoethyl)benzamide
CID 145136932
methyl 3-[(E)-hept-1-enyl]benzoate
CID 11148980
N-(2-hydroxyethyl)-N-methyl-3-(methylamino)benzamide
CID 70790159
3-[(E)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide
CID 67524169
methyl 2-[3-(4-hydroxybut-1-enyl)phenyl]acetate
CID 170477090
N-(hydroxymethyl)-3-tridec-1-enylbenzamide
CID 57068829

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]hex-5-enoate?
The IUPAC name of methyl 6-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]hex-5-enoate (CID 69335080) is methyl 6-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]hex-5-enoate.
What is the SMILES notation for methyl 6-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]hex-5-enoate?
The canonical SMILES for methyl 6-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]hex-5-enoate is COC(=O)CCCC=Cc1cccc(C(=O)N(C)CCO)c1.
What is the InChIKey of methyl 6-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]hex-5-enoate?
The InChIKey is UESFAUYXMXVRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-18(11-12-19)17(21)15-9-6-8-14(13-15)7-4-3-5-10-16(20)22-2/h4,6-9,13,19H,3,5,10-12H2,1-2H3.
What are the key properties of methyl 6-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]hex-5-enoate?
methyl 6-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]hex-5-enoate has a molecular weight of 305.37 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]hex-5-enoate is sourced from PubChem (CID 69335080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).