methyl 4-[[3-(cycloheptylamino)-3-oxopropyl]amino]benzoate

C18H26N2O3 — CID 109031506

IUPACmethyl 4-[[3-(cycloheptylamino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCCC(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C18H26N2O3/c1-23-18(22)14-8-10-15(11-9-14)19-13-12-17(21)20-16-6-4-2-3-5-7-16/h8-11,16,19H,2-7,12-13H2,1H3,(H,20,21)
InChIKeyRRSWLNKJDLVSGM-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.11
Rot. Bonds6

About methyl 4-[[3-(cycloheptylamino)-3-oxopropyl]amino]benzoate

methyl 4-[[3-(cycloheptylamino)-3-oxopropyl]amino]benzoate (PubChem CID 109031506) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is methyl 4-[[3-(cycloheptylamino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(cycloheptylamino)-3-oxopropyl]amino]benzoate
PubChem CID109031506
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Namemethyl 4-[[3-(cycloheptylamino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCCC(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C18H26N2O3/c1-23-18(22)14-8-10-15(11-9-14)19-13-12-17(21)20-16-6-4-2-3-5-7-16/h8-11,16,19H,2-7,12-13H2,1H3,(H,20,21)
InChIKeyRRSWLNKJDLVSGM-UHFFFAOYSA-N
XLogP3.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-acetylanilino)-N-cyclohexylpropanamide
CID 109014055
N-cyclopentyl-3-(4-ethylanilino)propanamide
CID 109013496
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026384
methyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942635
3-(4-bromoanilino)-N-cyclopentylpropanamide
CID 109013518
N-cycloheptyl-3-(4-phenoxyanilino)propanamide
CID 109031516
methyl 4-[[2-[5-(cyclohexylamino)-5-oxopentanoyl]oxyacetyl]amino]benzoate
CID 9067659
N-cycloheptyl-3-(3,4-difluoroanilino)propanamide
CID 109031550
N-cycloheptyl-3-(3,4-dichloroanilino)propanamide
CID 109031534
3-(3-bromo-4-methylanilino)-N-cyclopentylpropanamide
CID 109013519
3-(3-acetylanilino)-N-cyclohexylpropanamide
CID 109014054
N-cyclooctyl-4-(propylamino)benzamide
CID 62172072

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(cycloheptylamino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(cycloheptylamino)-3-oxopropyl]amino]benzoate (CID 109031506) is methyl 4-[[3-(cycloheptylamino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(cycloheptylamino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(cycloheptylamino)-3-oxopropyl]amino]benzoate is COC(=O)c1ccc(NCCC(=O)NC2CCCCCC2)cc1.
What is the InChIKey of methyl 4-[[3-(cycloheptylamino)-3-oxopropyl]amino]benzoate?
The InChIKey is RRSWLNKJDLVSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-23-18(22)14-8-10-15(11-9-14)19-13-12-17(21)20-16-6-4-2-3-5-7-16/h8-11,16,19H,2-7,12-13H2,1H3,(H,20,21).
What are the key properties of methyl 4-[[3-(cycloheptylamino)-3-oxopropyl]amino]benzoate?
methyl 4-[[3-(cycloheptylamino)-3-oxopropyl]amino]benzoate has a molecular weight of 318.42 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(cycloheptylamino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109031506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).