methyl 4-[[[(E)-but-1-enyl]carbamoylamino]methyl]benzoate

C14H18N2O3 — CID 108910824

IUPACmethyl 4-[[[(E)-but-1-enyl]carbamoylamino]methyl]benzoate
SMILESCC/C=C/NC(=O)NCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18N2O3/c1-3-4-9-15-14(18)16-10-11-5-7-12(8-6-11)13(17)19-2/h4-9H,3,10H2,1-2H3,(H2,15,16,18)/b9-4+
InChIKeyCGIVMUMTAIPKHW-RUDMXATFSA-N
MW262.31 g/mol
LogP2.20
Rot. Bonds5

About methyl 4-[[[(E)-but-1-enyl]carbamoylamino]methyl]benzoate

methyl 4-[[[(E)-but-1-enyl]carbamoylamino]methyl]benzoate (PubChem CID 108910824) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 4-[[[(E)-but-1-enyl]carbamoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(E)-but-1-enyl]carbamoylamino]methyl]benzoate
PubChem CID108910824
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namemethyl 4-[[[(E)-but-1-enyl]carbamoylamino]methyl]benzoate
SMILESCC/C=C/NC(=O)NCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18N2O3/c1-3-4-9-15-14(18)16-10-11-5-7-12(8-6-11)13(17)19-2/h4-9H,3,10H2,1-2H3,(H2,15,16,18)/b9-4+
InChIKeyCGIVMUMTAIPKHW-RUDMXATFSA-N
XLogP2.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 4-[[[(E)-but-1-enyl]carbamoylamino]methyl]benzoate 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

methyl 4-[[[(E)-2-methylbut-1-enyl]carbamoylamino]methyl]benzoate
CID 108914499
methyl 4-[[[(E)-2-(2-bromophenyl)ethenyl]carbamoylamino]methyl]benzoate
CID 108905256
methyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate
CID 34673655
methyl 4-[(3-oxobutylcarbamoylamino)methyl]benzoate
CID 108895262
methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate
CID 65466652
methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate
CID 108899109
(E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid
CID 716975
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
methyl 4-but-1-enylbenzoate
CID 69135322
methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822
4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate
CID 4280353
methyl 4-[[2-(4-chlorophenyl)ethylcarbamoylamino]methyl]benzoate
CID 34668652

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(E)-but-1-enyl]carbamoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(E)-but-1-enyl]carbamoylamino]methyl]benzoate (CID 108910824) is methyl 4-[[[(E)-but-1-enyl]carbamoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(E)-but-1-enyl]carbamoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(E)-but-1-enyl]carbamoylamino]methyl]benzoate is CC/C=C/NC(=O)NCc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[[(E)-but-1-enyl]carbamoylamino]methyl]benzoate?
The InChIKey is CGIVMUMTAIPKHW-RUDMXATFSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-4-9-15-14(18)16-10-11-5-7-12(8-6-11)13(17)19-2/h4-9H,3,10H2,1-2H3,(H2,15,16,18)/b9-4+.
What are the key properties of methyl 4-[[[(E)-but-1-enyl]carbamoylamino]methyl]benzoate?
methyl 4-[[[(E)-but-1-enyl]carbamoylamino]methyl]benzoate has a molecular weight of 262.31 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(E)-but-1-enyl]carbamoylamino]methyl]benzoate is sourced from PubChem (CID 108910824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).