methyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate

C16H24N2O2 — CID 82785545

IUPACmethyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate
SMILESCOC(=O)c1ccc(N)c(N(C)C2CCCCCC2)c1
InChIInChI=1S/C16H24N2O2/c1-18(13-7-5-3-4-6-8-13)15-11-12(16(19)20-2)9-10-14(15)17/h9-11,13H,3-8,17H2,1-2H3
InChIKeySQBKXPPLJUGSHA-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.21
Rot. Bonds3

About methyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate

methyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate (PubChem CID 82785545) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate
PubChem CID82785545
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate
SMILESCOC(=O)c1ccc(N)c(N(C)C2CCCCCC2)c1
InChIInChI=1S/C16H24N2O2/c1-18(13-7-5-3-4-6-8-13)15-11-12(16(19)20-2)9-10-14(15)17/h9-11,13H,3-8,17H2,1-2H3
InChIKeySQBKXPPLJUGSHA-UHFFFAOYSA-N
XLogP3.21
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-3-[methyl-(4-methylcyclohexyl)amino]benzoate
CID 82785655
methyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate
CID 82784822
methyl 4-amino-3-(dimethylamino)benzoate;hydrochloride
CID 75525893
methyl 4-amino-3-[cyclopropyl(3-methylbutyl)amino]benzoate
CID 82785994
3-amino-4-[cyclohexyl(methyl)amino]benzoic acid
CID 54888169
methyl 4-amino-3-[cyclopropyl(2-methoxyethyl)amino]benzoate
CID 82785230
methyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate
CID 82785492
methyl 4-amino-3-[cyclopropylmethyl(ethyl)amino]benzoate
CID 82796178
methyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate
CID 55250036
methyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate
CID 102868394
ethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate
CID 82777787
methyl 4-amino-3-cyclopropyloxybenzoate
CID 134284521

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate?
The IUPAC name of methyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate (CID 82785545) is methyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate?
The canonical SMILES for methyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate is COC(=O)c1ccc(N)c(N(C)C2CCCCCC2)c1.
What is the InChIKey of methyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate?
The InChIKey is SQBKXPPLJUGSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-18(13-7-5-3-4-6-8-13)15-11-12(16(19)20-2)9-10-14(15)17/h9-11,13H,3-8,17H2,1-2H3.
What are the key properties of methyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate?
methyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate has a molecular weight of 276.38 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate is sourced from PubChem (CID 82785545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).