(E)-3-[4-[(cyclobutylcarbamoylamino)methyl]phenyl]prop-2-enoic acid

C15H18N2O3 — CID 116658869

IUPAC(E)-3-[4-[(cyclobutylcarbamoylamino)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CNC(=O)NC2CCC2)cc1
InChIInChI=1S/C15H18N2O3/c18-14(19)9-8-11-4-6-12(7-5-11)10-16-15(20)17-13-2-1-3-13/h4-9,13H,1-3,10H2,(H,18,19)(H2,16,17,20)/b9-8+
InChIKeyMIFZNCNKJRKSPX-CMDGGOBGSA-N
MW274.32 g/mol
LogP2.14
Rot. Bonds5

About (E)-3-[4-[(cyclobutylcarbamoylamino)methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(cyclobutylcarbamoylamino)methyl]phenyl]prop-2-enoic acid (PubChem CID 116658869) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (E)-3-[4-[(cyclobutylcarbamoylamino)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(cyclobutylcarbamoylamino)methyl]phenyl]prop-2-enoic acid
PubChem CID116658869
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(E)-3-[4-[(cyclobutylcarbamoylamino)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CNC(=O)NC2CCC2)cc1
InChIInChI=1S/C15H18N2O3/c18-14(19)9-8-11-4-6-12(7-5-11)10-16-15(20)17-13-2-1-3-13/h4-9,13H,1-3,10H2,(H,18,19)(H2,16,17,20)/b9-8+
InChIKeyMIFZNCNKJRKSPX-CMDGGOBGSA-N
XLogP2.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(propan-2-ylcarbamoylamino)methyl]phenyl]prop-2-enoic acid
CID 109375013
3-[4-(cyclobutylcarbamoyl)phenyl]prop-2-enoic acid
CID 76943368
1-[[4-(aminomethyl)phenyl]methyl]-3-cyclohexylurea
CID 54936547
3-[4-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid
CID 77057744
1-[[4-(2-aminoethyl)phenyl]methyl]-3-cyclohexylurea
CID 62500632
(Z)-3-[4-(methylaminomethyl)phenyl]prop-2-enoic acid
CID 146750094
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988
3-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid
CID 77052504
1-cyclododecyl-3-[(4-ethoxyphenyl)methyl]urea
CID 108884395
4-[(cyclooctylcarbamoylamino)methyl]-N,N-dimethylbenzamide
CID 86992768
1-[[4-(2-aminoethyl)phenyl]methyl]-3-cyclopropylurea
CID 55104129
(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375436

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(cyclobutylcarbamoylamino)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(cyclobutylcarbamoylamino)methyl]phenyl]prop-2-enoic acid (CID 116658869) is (E)-3-[4-[(cyclobutylcarbamoylamino)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(cyclobutylcarbamoylamino)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(cyclobutylcarbamoylamino)methyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(CNC(=O)NC2CCC2)cc1.
What is the InChIKey of (E)-3-[4-[(cyclobutylcarbamoylamino)methyl]phenyl]prop-2-enoic acid?
The InChIKey is MIFZNCNKJRKSPX-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-14(19)9-8-11-4-6-12(7-5-11)10-16-15(20)17-13-2-1-3-13/h4-9,13H,1-3,10H2,(H,18,19)(H2,16,17,20)/b9-8+.
What are the key properties of (E)-3-[4-[(cyclobutylcarbamoylamino)methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(cyclobutylcarbamoylamino)methyl]phenyl]prop-2-enoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(cyclobutylcarbamoylamino)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 116658869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).