1-[4-(dimethylaminocarbamoylamino)phenyl]cyclopropane-1-carboxylic acid

C13H17N3O3 — CID 112558536

IUPAC1-[4-(dimethylaminocarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESCN(C)NC(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C13H17N3O3/c1-16(2)15-12(19)14-10-5-3-9(4-6-10)13(7-8-13)11(17)18/h3-6H,7-8H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyHFECQPKIJLDFID-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.40
Rot. Bonds4

About 1-[4-(dimethylaminocarbamoylamino)phenyl]cyclopropane-1-carboxylic acid

1-[4-(dimethylaminocarbamoylamino)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 112558536) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-[4-(dimethylaminocarbamoylamino)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(dimethylaminocarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
PubChem CID112558536
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1-[4-(dimethylaminocarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESCN(C)NC(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C13H17N3O3/c1-16(2)15-12(19)14-10-5-3-9(4-6-10)13(7-8-13)11(17)18/h3-6H,7-8H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyHFECQPKIJLDFID-UHFFFAOYSA-N
XLogP1.40
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(ethylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557953
1-[4-(cyclopropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557949
1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115912872
1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115914142
1-[4-[[methyl(2-methylpropyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115914141
1-[4-[[butyl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115914130
1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557931
1-[4-(ethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557944
1-[4-(3-methylsulfanylpropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115914169
1-[4-(methoxycarbonylamino)phenyl]cyclobutane-1-carboxylic acid
CID 117375603
1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid
CID 115912899
1-[4-(pentanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557929

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylaminocarbamoylamino)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(dimethylaminocarbamoylamino)phenyl]cyclopropane-1-carboxylic acid (CID 112558536) is 1-[4-(dimethylaminocarbamoylamino)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(dimethylaminocarbamoylamino)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(dimethylaminocarbamoylamino)phenyl]cyclopropane-1-carboxylic acid is CN(C)NC(=O)Nc1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-(dimethylaminocarbamoylamino)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is HFECQPKIJLDFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-16(2)15-12(19)14-10-5-3-9(4-6-10)13(7-8-13)11(17)18/h3-6H,7-8H2,1-2H3,(H,17,18)(H2,14,15,19).
What are the key properties of 1-[4-(dimethylaminocarbamoylamino)phenyl]cyclopropane-1-carboxylic acid?
1-[4-(dimethylaminocarbamoylamino)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylaminocarbamoylamino)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 112558536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).