methyl (E)-3-[2-[(4-hexan-3-ylphenyl)carbamoylamino]phenyl]prop-2-enoate

C23H28N2O3 — CID 144963627

IUPACmethyl (E)-3-[2-[(4-hexan-3-ylphenyl)carbamoylamino]phenyl]prop-2-enoate
SMILESCCCC(CC)c1ccc(NC(=O)Nc2ccccc2/C=C/C(=O)OC)cc1
InChIInChI=1S/C23H28N2O3/c1-4-8-17(5-2)18-11-14-20(15-12-18)24-23(27)25-21-10-7-6-9-19(21)13-16-22(26)28-3/h6-7,9-17H,4-5,8H2,1-3H3,(H2,24,25,27)/b16-13+
InChIKeyBWMDYKHUHOQYRH-DTQAZKPQSA-N
MW380.49 g/mol
LogP5.81
Rot. Bonds8

About methyl (E)-3-[2-[(4-hexan-3-ylphenyl)carbamoylamino]phenyl]prop-2-enoate

methyl (E)-3-[2-[(4-hexan-3-ylphenyl)carbamoylamino]phenyl]prop-2-enoate (PubChem CID 144963627) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl (E)-3-[2-[(4-hexan-3-ylphenyl)carbamoylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[(4-hexan-3-ylphenyl)carbamoylamino]phenyl]prop-2-enoate
PubChem CID144963627
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Namemethyl (E)-3-[2-[(4-hexan-3-ylphenyl)carbamoylamino]phenyl]prop-2-enoate
SMILESCCCC(CC)c1ccc(NC(=O)Nc2ccccc2/C=C/C(=O)OC)cc1
InChIInChI=1S/C23H28N2O3/c1-4-8-17(5-2)18-11-14-20(15-12-18)24-23(27)25-21-10-7-6-9-19(21)13-16-22(26)28-3/h6-7,9-17H,4-5,8H2,1-3H3,(H2,24,25,27)/b16-13+
InChIKeyBWMDYKHUHOQYRH-DTQAZKPQSA-N
XLogP5.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate
CID 14143898
methyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate
CID 70253716
methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate
CID 169357258
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
methyl 3-(2-dodecylphenyl)prop-2-enoate
CID 54457299
methyl (E)-3-[3-[(2-bromophenyl)carbamoylamino]-2-hydroxyphenyl]prop-2-enoate
CID 21184755
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981
1-(4-butan-2-ylphenyl)-3-(2-fluorophenyl)urea
CID 17398492
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
ethyl 3-[2-(dimethylcarbamoylamino)phenyl]prop-2-enoate
CID 175393232
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
1-(4-methoxyphenyl)-3-(2-methylsulfanylphenyl)urea
CID 6465507

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[(4-hexan-3-ylphenyl)carbamoylamino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[(4-hexan-3-ylphenyl)carbamoylamino]phenyl]prop-2-enoate (CID 144963627) is methyl (E)-3-[2-[(4-hexan-3-ylphenyl)carbamoylamino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[(4-hexan-3-ylphenyl)carbamoylamino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[(4-hexan-3-ylphenyl)carbamoylamino]phenyl]prop-2-enoate is CCCC(CC)c1ccc(NC(=O)Nc2ccccc2/C=C/C(=O)OC)cc1.
What is the InChIKey of methyl (E)-3-[2-[(4-hexan-3-ylphenyl)carbamoylamino]phenyl]prop-2-enoate?
The InChIKey is BWMDYKHUHOQYRH-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-4-8-17(5-2)18-11-14-20(15-12-18)24-23(27)25-21-10-7-6-9-19(21)13-16-22(26)28-3/h6-7,9-17H,4-5,8H2,1-3H3,(H2,24,25,27)/b16-13+.
What are the key properties of methyl (E)-3-[2-[(4-hexan-3-ylphenyl)carbamoylamino]phenyl]prop-2-enoate?
methyl (E)-3-[2-[(4-hexan-3-ylphenyl)carbamoylamino]phenyl]prop-2-enoate has a molecular weight of 380.49 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[(4-hexan-3-ylphenyl)carbamoylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 144963627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).