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

C14H19ClN2O4 — CID 114943463

IUPAC4-chloro-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
SMILESCCOC(C)(C)CNC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H19ClN2O4/c1-4-21-14(2,3)8-16-13(20)17-11-7-9(12(18)19)5-6-10(11)15/h5-7H,4,8H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyNVWBEHWDLCNMDK-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.97
Rot. Bonds6

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

4-chloro-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid (PubChem CID 114943463) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-chloro-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
PubChem CID114943463
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name4-chloro-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
SMILESCCOC(C)(C)CNC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H19ClN2O4/c1-4-21-14(2,3)8-16-13(20)17-11-7-9(12(18)19)5-6-10(11)15/h5-7H,4,8H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyNVWBEHWDLCNMDK-UHFFFAOYSA-N
XLogP2.97
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 114943447
4-chloro-3-(pentylcarbamoylamino)benzoic acid
CID 61181680
4-chloro-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid
CID 106294951
3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid
CID 28786246
4-chloro-3-(3-propoxypropylcarbamoylamino)benzoic acid
CID 82939864
4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 61189022
4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
CID 62635155
4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid
CID 104763986
3-bromo-4-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 104763906
4-amino-3-chloro-N-(2-ethoxy-2-methylpropyl)benzamide
CID 114940306
3-[(2-amino-2-methylpropanoyl)amino]-4-chlorobenzoic acid
CID 61267024
3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
CID 79256869

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid (CID 114943463) is 4-chloro-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid is CCOC(C)(C)CNC(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid?
The InChIKey is NVWBEHWDLCNMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-4-21-14(2,3)8-16-13(20)17-11-7-9(12(18)19)5-6-10(11)15/h5-7H,4,8H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-chloro-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid?
4-chloro-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid has a molecular weight of 314.77 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 114943463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).