(2-carbamoylphenyl) 4-(methylamino)butanoate

C12H16N2O3 — CID 175602268

IUPAC(2-carbamoylphenyl) 4-(methylamino)butanoate
SMILESCNCCCC(=O)Oc1ccccc1C(N)=O
InChIInChI=1S/C12H16N2O3/c1-14-8-4-7-11(15)17-10-6-3-2-5-9(10)12(13)16/h2-3,5-6,14H,4,7-8H2,1H3,(H2,13,16)
InChIKeySQMXSINIALKDMW-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.69
Rot. Bonds6

About (2-carbamoylphenyl) 4-(methylamino)butanoate

(2-carbamoylphenyl) 4-(methylamino)butanoate (PubChem CID 175602268) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2-carbamoylphenyl) 4-(methylamino)butanoate.

Molecular Properties

Compound Name(2-carbamoylphenyl) 4-(methylamino)butanoate
PubChem CID175602268
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(2-carbamoylphenyl) 4-(methylamino)butanoate
SMILESCNCCCC(=O)Oc1ccccc1C(N)=O
InChIInChI=1S/C12H16N2O3/c1-14-8-4-7-11(15)17-10-6-3-2-5-9(10)12(13)16/h2-3,5-6,14H,4,7-8H2,1H3,(H2,13,16)
InChIKeySQMXSINIALKDMW-UHFFFAOYSA-N
XLogP0.69
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-carbamoylphenyl) propanedioate;but-2-ene
CID 162215150
phenyl 4-(methylamino)butanoate
CID 54754121
2-[4-(methylamino)butanoylamino]benzamide;hydrochloride
CID 119673012
(2-carbamoylphenyl) (2S)-2-aminopropanoate
CID 174745717
2-nonanoyloxybenzenecarboperoxoic acid
CID 141006695
(2-carbamoylphenyl) hydrogen carbonate
CID 91199327
(2-carbamoylphenyl) 5-(dithiolan-3-yl)pentanoate
CID 59487804
methyl 4-(2-carbamothioylphenoxy)butanoate
CID 43378023
methyl 2-(2-carbamoylphenoxy)acetate
CID 2772027
(3-carbamoyl-2-hydroxyphenyl) butanoate
CID 175058600
[2-(2-aminoacetyl)phenyl] nonanoate
CID 18971010
[2-(2-butanoyloxybenzoyl)phenyl] butanoate
CID 139701045

Frequently Asked Questions

What is the IUPAC name of (2-carbamoylphenyl) 4-(methylamino)butanoate?
The IUPAC name of (2-carbamoylphenyl) 4-(methylamino)butanoate (CID 175602268) is (2-carbamoylphenyl) 4-(methylamino)butanoate.
What is the SMILES notation for (2-carbamoylphenyl) 4-(methylamino)butanoate?
The canonical SMILES for (2-carbamoylphenyl) 4-(methylamino)butanoate is CNCCCC(=O)Oc1ccccc1C(N)=O.
What is the InChIKey of (2-carbamoylphenyl) 4-(methylamino)butanoate?
The InChIKey is SQMXSINIALKDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-14-8-4-7-11(15)17-10-6-3-2-5-9(10)12(13)16/h2-3,5-6,14H,4,7-8H2,1H3,(H2,13,16).
What are the key properties of (2-carbamoylphenyl) 4-(methylamino)butanoate?
(2-carbamoylphenyl) 4-(methylamino)butanoate has a molecular weight of 236.27 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoylphenyl) 4-(methylamino)butanoate is sourced from PubChem (CID 175602268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).