methyl 3-chloro-4-(cyclobutylamino)-5-methoxybenzoate

C13H16ClNO3 — CID 123475225

IUPACmethyl 3-chloro-4-(cyclobutylamino)-5-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)c(NC2CCC2)c(OC)c1
InChIInChI=1S/C13H16ClNO3/c1-17-11-7-8(13(16)18-2)6-10(14)12(11)15-9-4-3-5-9/h6-7,9,15H,3-5H2,1-2H3
InChIKeyCNMSMLCQIBNDNN-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.10
Rot. Bonds4

About methyl 3-chloro-4-(cyclobutylamino)-5-methoxybenzoate

methyl 3-chloro-4-(cyclobutylamino)-5-methoxybenzoate (PubChem CID 123475225) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is methyl 3-chloro-4-(cyclobutylamino)-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(cyclobutylamino)-5-methoxybenzoate
PubChem CID123475225
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Namemethyl 3-chloro-4-(cyclobutylamino)-5-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)c(NC2CCC2)c(OC)c1
InChIInChI=1S/C13H16ClNO3/c1-17-11-7-8(13(16)18-2)6-10(14)12(11)15-9-4-3-5-9/h6-7,9,15H,3-5H2,1-2H3
InChIKeyCNMSMLCQIBNDNN-UHFFFAOYSA-N
XLogP3.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-chloro-4-(cyclobutylamino)-5-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-5-chloro-4-(cyclohexylamino)benzoate
CID 56773060
2-chloro-1-N-cyclohexyl-6-methoxybenzene-1,4-diamine
CID 50879419
methyl 4-(2-aminocyclopentyl)oxy-3-chloro-5-methoxybenzoate
CID 117053281
ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate
CID 145414016
methyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate
CID 117053306
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
lithium;3,5-dichloro-4-cyclopentyloxybenzoic acid;methyl 3,5-dichloro-4-cyclopentyloxybenzoate;hydroxide
CID 158093078
2,4,6-trichloro-N-cyclobutylaniline
CID 63425611
ethyl 3,5-dichloro-4-[(4-cyclopentyloxy-5-methoxypyridine-2-carbonyl)amino]benzoate
CID 22145804
3-chloro-4-cyclopentyloxy-5-methoxybenzoic acid
CID 894048
methyl 3-chloro-2-(cyclohexylamino)benzoate
CID 643290
methyl 5-chloro-2-methoxy-4-(oxan-4-ylamino)benzoate
CID 59564312

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-(cyclobutylamino)-5-methoxybenzoate?
The IUPAC name of methyl 3-chloro-4-(cyclobutylamino)-5-methoxybenzoate (CID 123475225) is methyl 3-chloro-4-(cyclobutylamino)-5-methoxybenzoate.
What is the SMILES notation for methyl 3-chloro-4-(cyclobutylamino)-5-methoxybenzoate?
The canonical SMILES for methyl 3-chloro-4-(cyclobutylamino)-5-methoxybenzoate is COC(=O)c1cc(Cl)c(NC2CCC2)c(OC)c1.
What is the InChIKey of methyl 3-chloro-4-(cyclobutylamino)-5-methoxybenzoate?
The InChIKey is CNMSMLCQIBNDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-17-11-7-8(13(16)18-2)6-10(14)12(11)15-9-4-3-5-9/h6-7,9,15H,3-5H2,1-2H3.
What are the key properties of methyl 3-chloro-4-(cyclobutylamino)-5-methoxybenzoate?
methyl 3-chloro-4-(cyclobutylamino)-5-methoxybenzoate has a molecular weight of 269.73 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-(cyclobutylamino)-5-methoxybenzoate is sourced from PubChem (CID 123475225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).