ethyl 7-[benzyl(chloro)amino]heptanoate

C16H24ClNO2 — CID 89017228

IUPACethyl 7-[benzyl(chloro)amino]heptanoate
SMILESCCOC(=O)CCCCCCN(Cl)Cc1ccccc1
InChIInChI=1S/C16H24ClNO2/c1-2-20-16(19)12-8-3-4-9-13-18(17)14-15-10-6-5-7-11-15/h5-7,10-11H,2-4,8-9,12-14H2,1H3
InChIKeyFWHHJFYKHLCZPM-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.16
Rot. Bonds10

About ethyl 7-[benzyl(chloro)amino]heptanoate

ethyl 7-[benzyl(chloro)amino]heptanoate (PubChem CID 89017228) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is ethyl 7-[benzyl(chloro)amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[benzyl(chloro)amino]heptanoate
PubChem CID89017228
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Nameethyl 7-[benzyl(chloro)amino]heptanoate
SMILESCCOC(=O)CCCCCCN(Cl)Cc1ccccc1
InChIInChI=1S/C16H24ClNO2/c1-2-20-16(19)12-8-3-4-9-13-18(17)14-15-10-6-5-7-11-15/h5-7,10-11H,2-4,8-9,12-14H2,1H3
InChIKeyFWHHJFYKHLCZPM-UHFFFAOYSA-N
XLogP4.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate
CID 54147844
ethyl 3-[acetyl(benzyl)amino]propanoate
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ethyl 3-[benzyl-[[benzyl-(3-ethoxy-3-oxopropyl)amino]disulfanyl]amino]propanoate
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ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
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ethyl (Z)-9-phenylnon-7-enoate
CID 102272083
ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate
CID 91713662
ethyl 6-[(2-phenylacetyl)amino]hexanoate
CID 46844441
ethyl (E)-9-phenylnon-7-enoate
CID 11230728
ethyl 6-(phenylmethoxyamino)hexanoate
CID 64974453
ethyl 2-[benzyl(hexanoyl)amino]acetate
CID 78978694
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
ethyl 4-[[2-[benzyl(methyl)amino]-2-oxoethyl]amino]butanoate
CID 60671815

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[benzyl(chloro)amino]heptanoate?
The IUPAC name of ethyl 7-[benzyl(chloro)amino]heptanoate (CID 89017228) is ethyl 7-[benzyl(chloro)amino]heptanoate.
What is the SMILES notation for ethyl 7-[benzyl(chloro)amino]heptanoate?
The canonical SMILES for ethyl 7-[benzyl(chloro)amino]heptanoate is CCOC(=O)CCCCCCN(Cl)Cc1ccccc1.
What is the InChIKey of ethyl 7-[benzyl(chloro)amino]heptanoate?
The InChIKey is FWHHJFYKHLCZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-2-20-16(19)12-8-3-4-9-13-18(17)14-15-10-6-5-7-11-15/h5-7,10-11H,2-4,8-9,12-14H2,1H3.
What are the key properties of ethyl 7-[benzyl(chloro)amino]heptanoate?
ethyl 7-[benzyl(chloro)amino]heptanoate has a molecular weight of 297.83 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[benzyl(chloro)amino]heptanoate is sourced from PubChem (CID 89017228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).