4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid

C14H20ClN3O3 — CID 62635155

IUPAC4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
SMILESCC(C)N(C)CCNC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H20ClN3O3/c1-9(2)18(3)7-6-16-14(21)17-12-8-10(13(19)20)4-5-11(12)15/h4-5,8-9H,6-7H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeyBAYFLEVTQOIGGY-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.50
Rot. Bonds6

About 4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid

4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid (PubChem CID 62635155) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
PubChem CID62635155
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
SMILESCC(C)N(C)CCNC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H20ClN3O3/c1-9(2)18(3)7-6-16-14(21)17-12-8-10(13(19)20)4-5-11(12)15/h4-5,8-9H,6-7H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeyBAYFLEVTQOIGGY-UHFFFAOYSA-N
XLogP2.50
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate
CID 108988233
4-chloro-3-(pentylcarbamoylamino)benzoic acid
CID 61181680
4-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoylamino]butanoic acid
CID 122079613
4-chloro-3-(3-propoxypropylcarbamoylamino)benzoic acid
CID 82939864
5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
CID 63111990
4-chloro-3-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
CID 61196212
4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63926936
4-chloro-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 114943463
4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 61189022
4-chloro-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid
CID 106294951
3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid
CID 28786246
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 108988234

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid (CID 62635155) is 4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid is CC(C)N(C)CCNC(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid?
The InChIKey is BAYFLEVTQOIGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-9(2)18(3)7-6-16-14(21)17-12-8-10(13(19)20)4-5-11(12)15/h4-5,8-9H,6-7H2,1-3H3,(H,19,20)(H2,16,17,21).
What are the key properties of 4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid?
4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid has a molecular weight of 313.79 g/mol, XLogP of 2.50, 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-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 62635155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).