2-chloro-6-[2-(diethylamino)ethylcarbamoylamino]benzoic acid

C14H20ClN3O3 — CID 63723802

IUPAC2-chloro-6-[2-(diethylamino)ethylcarbamoylamino]benzoic acid
SMILESCCN(CC)CCNC(=O)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C14H20ClN3O3/c1-3-18(4-2)9-8-16-14(21)17-11-7-5-6-10(15)12(11)13(19)20/h5-7H,3-4,8-9H2,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyWTAASAGFERCSIC-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.50
Rot. Bonds7

About 2-chloro-6-[2-(diethylamino)ethylcarbamoylamino]benzoic acid

2-chloro-6-[2-(diethylamino)ethylcarbamoylamino]benzoic acid (PubChem CID 63723802) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.78 g/mol. Its IUPAC name is 2-chloro-6-[2-(diethylamino)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[2-(diethylamino)ethylcarbamoylamino]benzoic acid
PubChem CID63723802
Molecular FormulaC14H20ClN3O3
Molecular Weight313.78 g/mol
Exact Mass313.12
IUPAC Name2-chloro-6-[2-(diethylamino)ethylcarbamoylamino]benzoic acid
SMILESCCN(CC)CCNC(=O)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C14H20ClN3O3/c1-3-18(4-2)9-8-16-14(21)17-11-7-5-6-10(15)12(11)13(19)20/h5-7H,3-4,8-9H2,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyWTAASAGFERCSIC-UHFFFAOYSA-N
XLogP2.50
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-[2-[cyclopropyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 63723980
2-chloro-6-[[2-(methylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 63723631
1-[2-(diethylamino)ethyl]-3-(2-iodophenyl)urea
CID 108868960
2-chloro-6-[3-(cyclopropylamino)propylcarbamoylamino]benzoic acid
CID 63722452
2-chloro-6-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 63724324
2-[[butyl(ethyl)carbamoyl]amino]-6-chlorobenzoic acid
CID 63723127
1-(2,3-dichlorophenyl)-3-[2-(dimethylamino)ethyl]urea
CID 978037
1-[2-(diethylamino)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-5-yl)urea
CID 60545632
2-chloro-6-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid
CID 64525317
1-(2,3-dichlorophenyl)-3-propylurea
CID 4654956
3-chloro-N-[2-(diethylamino)ethyl]-2-hydroxybenzamide
CID 21331733
2-chloro-6-(pentanoylamino)benzoic acid
CID 55231346

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[2-(diethylamino)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 2-chloro-6-[2-(diethylamino)ethylcarbamoylamino]benzoic acid (CID 63723802) is 2-chloro-6-[2-(diethylamino)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-6-[2-(diethylamino)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-chloro-6-[2-(diethylamino)ethylcarbamoylamino]benzoic acid is CCN(CC)CCNC(=O)Nc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-[2-(diethylamino)ethylcarbamoylamino]benzoic acid?
The InChIKey is WTAASAGFERCSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-3-18(4-2)9-8-16-14(21)17-11-7-5-6-10(15)12(11)13(19)20/h5-7H,3-4,8-9H2,1-2H3,(H,19,20)(H2,16,17,21).
What are the key properties of 2-chloro-6-[2-(diethylamino)ethylcarbamoylamino]benzoic acid?
2-chloro-6-[2-(diethylamino)ethylcarbamoylamino]benzoic acid has a molecular weight of 313.78 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[2-(diethylamino)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 63723802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).