2-[[4-[(1-aminocyclobutanecarbonyl)amino]phenyl]methylidene]butanoic acid

C16H20N2O3 — CID 66795676

IUPAC2-[[4-[(1-aminocyclobutanecarbonyl)amino]phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1ccc(NC(=O)C2(N)CCC2)cc1)C(=O)O
InChIInChI=1S/C16H20N2O3/c1-2-12(14(19)20)10-11-4-6-13(7-5-11)18-15(21)16(17)8-3-9-16/h4-7,10H,2-3,8-9,17H2,1H3,(H,18,21)(H,19,20)
InChIKeySQMHVPSONIZUBS-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.38
Rot. Bonds5

About 2-[[4-[(1-aminocyclobutanecarbonyl)amino]phenyl]methylidene]butanoic acid

2-[[4-[(1-aminocyclobutanecarbonyl)amino]phenyl]methylidene]butanoic acid (PubChem CID 66795676) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[[4-[(1-aminocyclobutanecarbonyl)amino]phenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[4-[(1-aminocyclobutanecarbonyl)amino]phenyl]methylidene]butanoic acid
PubChem CID66795676
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[[4-[(1-aminocyclobutanecarbonyl)amino]phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1ccc(NC(=O)C2(N)CCC2)cc1)C(=O)O
InChIInChI=1S/C16H20N2O3/c1-2-12(14(19)20)10-11-4-6-13(7-5-11)18-15(21)16(17)8-3-9-16/h4-7,10H,2-3,8-9,17H2,1H3,(H,18,21)(H,19,20)
InChIKeySQMHVPSONIZUBS-UHFFFAOYSA-N
XLogP2.38
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid
CID 66795276
1-amino-N-(4-ethylphenyl)cyclopentane-1-carboxamide
CID 60867224
1-amino-N-(4-propylphenyl)cyclopentane-1-carboxamide
CID 54925144
ethyl N-[4-[(1-aminocyclopentanecarbonyl)amino]phenyl]carbamate
CID 60854428
1-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]cyclobutane-1-carboxamide
CID 81178638
1-amino-N-[4-(hydroxymethyl)phenyl]cyclohexane-1-carboxamide
CID 113397756
2-[[4-[(1-aminocyclobutanecarbonyl)amino]benzoyl]amino]acetic acid
CID 81173192
1-amino-N-[4-(butylsulfonylamino)phenyl]cyclopentane-1-carboxamide
CID 119333202
1-amino-N-[4-(methylsulfamoyl)phenyl]cyclobutane-1-carboxamide
CID 81178892
1-amino-N-[4-(butylsulfonylamino)phenyl]cyclohexane-1-carboxamide
CID 119333210
1-amino-N-(4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxamide
CID 81178816
1-amino-N-(4-nitrophenyl)cyclobutane-1-carboxamide
CID 81179172

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1-aminocyclobutanecarbonyl)amino]phenyl]methylidene]butanoic acid?
The IUPAC name of 2-[[4-[(1-aminocyclobutanecarbonyl)amino]phenyl]methylidene]butanoic acid (CID 66795676) is 2-[[4-[(1-aminocyclobutanecarbonyl)amino]phenyl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[4-[(1-aminocyclobutanecarbonyl)amino]phenyl]methylidene]butanoic acid?
The canonical SMILES for 2-[[4-[(1-aminocyclobutanecarbonyl)amino]phenyl]methylidene]butanoic acid is CCC(=Cc1ccc(NC(=O)C2(N)CCC2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(1-aminocyclobutanecarbonyl)amino]phenyl]methylidene]butanoic acid?
The InChIKey is SQMHVPSONIZUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-12(14(19)20)10-11-4-6-13(7-5-11)18-15(21)16(17)8-3-9-16/h4-7,10H,2-3,8-9,17H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 2-[[4-[(1-aminocyclobutanecarbonyl)amino]phenyl]methylidene]butanoic acid?
2-[[4-[(1-aminocyclobutanecarbonyl)amino]phenyl]methylidene]butanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1-aminocyclobutanecarbonyl)amino]phenyl]methylidene]butanoic acid is sourced from PubChem (CID 66795676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).