4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid

C14H20N2O5 — CID 63744816

IUPAC4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
SMILESCOCC(C)CNC(=O)Nc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C14H20N2O5/c1-9(8-20-2)7-15-14(19)16-11-6-10(13(17)18)4-5-12(11)21-3/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyHWSIREGJPWNESF-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.80
Rot. Bonds7

About 4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid

4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid (PubChem CID 63744816) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
PubChem CID63744816
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
SMILESCOCC(C)CNC(=O)Nc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C14H20N2O5/c1-9(8-20-2)7-15-14(19)16-11-6-10(13(17)18)4-5-12(11)21-3/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyHWSIREGJPWNESF-UHFFFAOYSA-N
XLogP1.80
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 107814119
4-methoxy-3-(propylcarbamoylamino)benzoic acid
CID 63744455
4-methoxy-3-(2-methylpropanoylamino)benzoic acid
CID 63742748
4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
CID 63742611
4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid
CID 63742260
3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-4-methoxybenzoic acid
CID 63744645
4-methoxy-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoic acid
CID 63744788
3-[1-(dimethylamino)propan-2-ylcarbamoylamino]-4-methoxybenzoic acid
CID 82940017
3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63744628
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63742251
5-[(2-methoxy-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82014553
2-[[(2-methoxy-5-methylphenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65219817

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid?
The IUPAC name of 4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid (CID 63744816) is 4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid is COCC(C)CNC(=O)Nc1cc(C(=O)O)ccc1OC.
What is the InChIKey of 4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid?
The InChIKey is HWSIREGJPWNESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-9(8-20-2)7-15-14(19)16-11-6-10(13(17)18)4-5-12(11)21-3/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid?
4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid has a molecular weight of 296.32 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 63744816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).