4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid

C15H20N2O3 — CID 63996546

IUPAC4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid
SMILESCC(CC1CC1)NC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H20N2O3/c1-10(8-11-2-3-11)17-15(20)16-9-12-4-6-13(7-5-12)14(18)19/h4-7,10-11H,2-3,8-9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeySLGQYGYHLMOIAI-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.37
Rot. Bonds6

About 4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid

4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid (PubChem CID 63996546) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid
PubChem CID63996546
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid
SMILESCC(CC1CC1)NC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H20N2O3/c1-10(8-11-2-3-11)17-15(20)16-9-12-4-6-13(7-5-12)14(18)19/h4-7,10-11H,2-3,8-9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeySLGQYGYHLMOIAI-UHFFFAOYSA-N
XLogP2.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid
CID 82938801
4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122008675
4-[[(1-cyclopropyl-2-phenylethyl)carbamoylamino]methyl]benzoic acid
CID 122002941
4-[[(1-cyclohexyl-3-hydroxypropyl)carbamoylamino]methyl]benzoic acid
CID 122020232
4-[[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid
CID 122016114
4-[[[(2R)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020873
4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020693
4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid
CID 108909915
1-benzyl-3-butan-2-ylurea
CID 10512480
4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid
CID 108913960
1-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115443063
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226

Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid?
The IUPAC name of 4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid (CID 63996546) is 4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid is CC(CC1CC1)NC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid?
The InChIKey is SLGQYGYHLMOIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(8-11-2-3-11)17-15(20)16-9-12-4-6-13(7-5-12)14(18)19/h4-7,10-11H,2-3,8-9H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid?
4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid is sourced from PubChem (CID 63996546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).