2-[3-chloro-N-[(2-methoxy-2-methylpropyl)carbamoyl]anilino]acetic acid

C14H19ClN2O4 — CID 104763947

IUPAC2-[3-chloro-N-[(2-methoxy-2-methylpropyl)carbamoyl]anilino]acetic acid
SMILESCOC(C)(C)CNC(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2O4/c1-14(2,21-3)9-16-13(20)17(8-12(18)19)11-6-4-5-10(15)7-11/h4-7H,8-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyLDRNDJPGRSAJEP-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.37
Rot. Bonds6

About 2-[3-chloro-N-[(2-methoxy-2-methylpropyl)carbamoyl]anilino]acetic acid

2-[3-chloro-N-[(2-methoxy-2-methylpropyl)carbamoyl]anilino]acetic acid (PubChem CID 104763947) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-[3-chloro-N-[(2-methoxy-2-methylpropyl)carbamoyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-[(2-methoxy-2-methylpropyl)carbamoyl]anilino]acetic acid
PubChem CID104763947
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name2-[3-chloro-N-[(2-methoxy-2-methylpropyl)carbamoyl]anilino]acetic acid
SMILESCOC(C)(C)CNC(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2O4/c1-14(2,21-3)9-16-13(20)17(8-12(18)19)11-6-4-5-10(15)7-11/h4-7H,8-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyLDRNDJPGRSAJEP-UHFFFAOYSA-N
XLogP2.37
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-((3,5-Dichlorophenyl)carbamoyl)-N-(isopropylcarbamoyl)glycine
CID 20362893
iprodione TP1
CID 139596532
[(4-chlorophenyl)amino]-N,N-bis(2-methoxyethyl)carboxamide
CID 304001
Carbonic acid 2-[3-(3-chloro-phenyl)-ureido]-ethyl ester pentyl ester
CID 11186504
Pentyl-carbamic acid 2-[3-(3-chloro-phenyl)-ureido]-ethyl ester
CID 11484242
2-{[(3-Chlorophenyl)carbamoyl]amino}acetic acid
CID 303775
(S)-2-(3-(3-chlorophenyl)ureido)-4-methylpentanoic acid
CID 664506
methyl N-{[(2-chlorophenyl)amino]carbonyl}glycylglycinate
CID 2219247
methyl N-{[3-(3-chlorophenyl)-4-{[(3-chlorophenyl)carbamoyl](hydroxy)amino}-5,5-dimethyl-2-oxoimidazolidin-1-yl]acetyl}glycinate
CID 3490503
(S)-2-[3-(3-Chloro-phenyl)-ureido]-3-methyl-pentanoic acid
CID 9551665
(3,5-Dichlorophenylurea)acetate
CID 9543065
N-[[(3,5-dichlorophenyl)amino]carbonyl]glycine
CID 595293

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-[(2-methoxy-2-methylpropyl)carbamoyl]anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-[(2-methoxy-2-methylpropyl)carbamoyl]anilino]acetic acid (CID 104763947) is 2-[3-chloro-N-[(2-methoxy-2-methylpropyl)carbamoyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-[(2-methoxy-2-methylpropyl)carbamoyl]anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-[(2-methoxy-2-methylpropyl)carbamoyl]anilino]acetic acid is COC(C)(C)CNC(=O)N(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-chloro-N-[(2-methoxy-2-methylpropyl)carbamoyl]anilino]acetic acid?
The InChIKey is LDRNDJPGRSAJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-14(2,21-3)9-16-13(20)17(8-12(18)19)11-6-4-5-10(15)7-11/h4-7H,8-9H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-[3-chloro-N-[(2-methoxy-2-methylpropyl)carbamoyl]anilino]acetic acid?
2-[3-chloro-N-[(2-methoxy-2-methylpropyl)carbamoyl]anilino]acetic acid has a molecular weight of 314.77 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-[(2-methoxy-2-methylpropyl)carbamoyl]anilino]acetic acid is sourced from PubChem (CID 104763947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).