3-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid

C16H20N2O3 — CID 76950847

IUPAC3-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid
SMILESCN(CC1CCC1)C(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H20N2O3/c1-18(11-13-3-2-4-13)16(21)17-14-8-5-12(6-9-14)7-10-15(19)20/h5-10,13H,2-4,11H2,1H3,(H,17,21)(H,19,20)
InChIKeyJDIUPYBJUMQLEY-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.05
Rot. Bonds5

About 3-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid

3-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 76950847) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid
PubChem CID76950847
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid
SMILESCN(CC1CCC1)C(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H20N2O3/c1-18(11-13-3-2-4-13)16(21)17-14-8-5-12(6-9-14)7-10-15(19)20/h5-10,13H,2-4,11H2,1H3,(H,17,21)(H,19,20)
InChIKeyJDIUPYBJUMQLEY-UHFFFAOYSA-N
XLogP3.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[cyclopentylmethyl(methyl)carbamoyl]amino]benzoic acid
CID 63656761
(E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid
CID 103925644
3-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]phenyl]prop-2-enoic acid
CID 77016644
2-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenoxy]acetic acid
CID 63772383
3-[4-[[methyl(3-methylbutyl)carbamoyl]amino]phenyl]prop-2-enoic acid
CID 76903971
3-[4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid
CID 61202884
4-[[cyclobutylmethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 62854589
1-(cyclobutylmethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]-1-methylurea
CID 62854786
3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid
CID 77022676
(E)-3-[4-[[cyclobutylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 107400862
3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid
CID 61182833
3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76950944

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid (CID 76950847) is 3-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid is CN(CC1CCC1)C(=O)Nc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is JDIUPYBJUMQLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-18(11-13-3-2-4-13)16(21)17-14-8-5-12(6-9-14)7-10-15(19)20/h5-10,13H,2-4,11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid?
3-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 288.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76950847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).