N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]cycloheptanecarboxamide

C20H28N2O3 — CID 86777165

IUPACN-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]cycloheptanecarboxamide
SMILESO=C(COc1cccc(CNC(=O)C2CCCCCC2)c1)NC1CC1
InChIInChI=1S/C20H28N2O3/c23-19(22-17-10-11-17)14-25-18-9-5-6-15(12-18)13-21-20(24)16-7-3-1-2-4-8-16/h5-6,9,12,16-17H,1-4,7-8,10-11,13-14H2,(H,21,24)(H,22,23)
InChIKeyXSLSGVWHNVINPU-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.93
Rot. Bonds7

About N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]cycloheptanecarboxamide

N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]cycloheptanecarboxamide (PubChem CID 86777165) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]cycloheptanecarboxamide.

Molecular Properties

Compound NameN-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]cycloheptanecarboxamide
PubChem CID86777165
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC NameN-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]cycloheptanecarboxamide
SMILESO=C(COc1cccc(CNC(=O)C2CCCCCC2)c1)NC1CC1
InChIInChI=1S/C20H28N2O3/c23-19(22-17-10-11-17)14-25-18-9-5-6-15(12-18)13-21-20(24)16-7-3-1-2-4-8-16/h5-6,9,12,16-17H,1-4,7-8,10-11,13-14H2,(H,21,24)(H,22,23)
InChIKeyXSLSGVWHNVINPU-UHFFFAOYSA-N
XLogP2.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-2-[3-(hydroxymethyl)phenoxy]acetamide
CID 28562082
2-[3-(aminomethyl)phenoxy]-N-cycloheptylacetamide
CID 62548613
N-cyclohexyl-2-(3-ethylphenoxy)acetamide
CID 731769
N-[(3-cyclohexyloxyphenyl)methyl]cyclopentanecarboxamide
CID 86941906
2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110953461
2-[3-(2-aminoethyl)phenoxy]-N-cyclopropylacetamide
CID 54930762
2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 110965752
N-cyclopropyl-2-[3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111320043
2-[3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111947238
N-cyclopropyl-2-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111605480
N-cyclopropyl-2-[3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide
CID 111145844
N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 119283411

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]cycloheptanecarboxamide?
The IUPAC name of N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]cycloheptanecarboxamide (CID 86777165) is N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]cycloheptanecarboxamide.
What is the SMILES notation for N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]cycloheptanecarboxamide?
The canonical SMILES for N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]cycloheptanecarboxamide is O=C(COc1cccc(CNC(=O)C2CCCCCC2)c1)NC1CC1.
What is the InChIKey of N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]cycloheptanecarboxamide?
The InChIKey is XSLSGVWHNVINPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c23-19(22-17-10-11-17)14-25-18-9-5-6-15(12-18)13-21-20(24)16-7-3-1-2-4-8-16/h5-6,9,12,16-17H,1-4,7-8,10-11,13-14H2,(H,21,24)(H,22,23).
What are the key properties of N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]cycloheptanecarboxamide?
N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]cycloheptanecarboxamide has a molecular weight of 344.45 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]cycloheptanecarboxamide is sourced from PubChem (CID 86777165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).