4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid

C14H18N2O5 — CID 61209023

IUPAC4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)NCC1COCCO1
InChIInChI=1S/C14H18N2O5/c1-9-6-10(13(17)18)2-3-12(9)16-14(19)15-7-11-8-20-4-5-21-11/h2-3,6,11H,4-5,7-8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyFTSZKXHZGNCKFO-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.23
Rot. Bonds4

About 4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid

4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid (PubChem CID 61209023) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid
PubChem CID61209023
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)NCC1COCCO1
InChIInChI=1S/C14H18N2O5/c1-9-6-10(13(17)18)2-3-12(9)16-14(19)15-7-11-8-20-4-5-21-11/h2-3,6,11H,4-5,7-8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyFTSZKXHZGNCKFO-UHFFFAOYSA-N
XLogP1.23
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid
CID 62073843
4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61198174
1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(1,4-dioxan-2-ylmethyl)urea
CID 118765538
1-(2,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 6467733
1-(1,4-dioxan-2-ylmethyl)-3-(2-methylquinolin-5-yl)urea
CID 118763416
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-methylquinolin-5-yl)urea
CID 125163671
3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid
CID 106021097
N-[(2R)-butan-2-yl]-3-methyl-4-[[(2S)-oxolan-2-yl]methylcarbamoylamino]benzamide
CID 95266898
N-[(2S)-butan-2-yl]-3-methyl-4-[[(2R)-oxolan-2-yl]methylcarbamoylamino]benzamide
CID 95266901
3-methyl-4-(propylcarbamoylamino)benzoic acid
CID 28785867
ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate
CID 94653303
2-(1,4-dioxan-2-ylmethylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114292

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid?
The IUPAC name of 4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid (CID 61209023) is 4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid.
What is the SMILES notation for 4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid?
The canonical SMILES for 4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)NCC1COCCO1.
What is the InChIKey of 4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid?
The InChIKey is FTSZKXHZGNCKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9-6-10(13(17)18)2-3-12(9)16-14(19)15-7-11-8-20-4-5-21-11/h2-3,6,11H,4-5,7-8H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid?
4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid is sourced from PubChem (CID 61209023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).