4-[[(2-propan-2-yloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid

C18H26N2O4 — CID 122016468

IUPAC4-[[(2-propan-2-yloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid
SMILESCC(C)C1CC(CNC(=O)NCc2ccc(C(=O)O)cc2)CCO1
InChIInChI=1S/C18H26N2O4/c1-12(2)16-9-14(7-8-24-16)11-20-18(23)19-10-13-3-5-15(6-4-13)17(21)22/h3-6,12,14,16H,7-11H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeySCUNZFBAEXLZMK-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.64
Rot. Bonds6

About 4-[[(2-propan-2-yloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid

4-[[(2-propan-2-yloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid (PubChem CID 122016468) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[[(2-propan-2-yloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-propan-2-yloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid
PubChem CID122016468
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name4-[[(2-propan-2-yloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid
SMILESCC(C)C1CC(CNC(=O)NCc2ccc(C(=O)O)cc2)CCO1
InChIInChI=1S/C18H26N2O4/c1-12(2)16-9-14(7-8-24-16)11-20-18(23)19-10-13-3-5-15(6-4-13)17(21)22/h3-6,12,14,16H,7-11H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeySCUNZFBAEXLZMK-UHFFFAOYSA-N
XLogP2.64
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[(2S,4R)-2-propan-2-yloxan-4-yl]methylamino]methyl]benzoic acid
CID 99779410
4-[[(2,2-dimethyloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122017118
4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid
CID 122009360
4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid
CID 63996546
4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid
CID 122010133
2-chloro-N-[(2-propan-2-yloxan-4-yl)methyl]pyridine-4-carboxamide
CID 122151905
4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid
CID 122019975
4-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122009248
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[(2-cyclohexyl-2-hydroxyethyl)carbamoylamino]methyl]benzoic acid
CID 122019598
1-[(3-chlorophenyl)methyl]-3-[[(2S,4S)-2-methyloxan-4-yl]methyl]urea
CID 125136345

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-propan-2-yloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-propan-2-yloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid (CID 122016468) is 4-[[(2-propan-2-yloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-propan-2-yloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-propan-2-yloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid is CC(C)C1CC(CNC(=O)NCc2ccc(C(=O)O)cc2)CCO1.
What is the InChIKey of 4-[[(2-propan-2-yloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid?
The InChIKey is SCUNZFBAEXLZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-12(2)16-9-14(7-8-24-16)11-20-18(23)19-10-13-3-5-15(6-4-13)17(21)22/h3-6,12,14,16H,7-11H2,1-2H3,(H,21,22)(H2,19,20,23).
What are the key properties of 4-[[(2-propan-2-yloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid?
4-[[(2-propan-2-yloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid has a molecular weight of 334.42 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-propan-2-yloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122016468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).