ethyl 5-[4-[(methoxycarbonylamino)methyl]anilino]-5-oxopentanoate

C16H22N2O5 — CID 91279450

IUPACethyl 5-[4-[(methoxycarbonylamino)methyl]anilino]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)Nc1ccc(CNC(=O)OC)cc1
InChIInChI=1S/C16H22N2O5/c1-3-23-15(20)6-4-5-14(19)18-13-9-7-12(8-10-13)11-17-16(21)22-2/h7-10H,3-6,11H2,1-2H3,(H,17,21)(H,18,19)
InChIKeyVFEQZMUSXOEHPE-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.21
Rot. Bonds8

About ethyl 5-[4-[(methoxycarbonylamino)methyl]anilino]-5-oxopentanoate

ethyl 5-[4-[(methoxycarbonylamino)methyl]anilino]-5-oxopentanoate (PubChem CID 91279450) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 5-[4-[(methoxycarbonylamino)methyl]anilino]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[4-[(methoxycarbonylamino)methyl]anilino]-5-oxopentanoate
PubChem CID91279450
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Nameethyl 5-[4-[(methoxycarbonylamino)methyl]anilino]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)Nc1ccc(CNC(=O)OC)cc1
InChIInChI=1S/C16H22N2O5/c1-3-23-15(20)6-4-5-14(19)18-13-9-7-12(8-10-13)11-17-16(21)22-2/h7-10H,3-6,11H2,1-2H3,(H,17,21)(H,18,19)
InChIKeyVFEQZMUSXOEHPE-UHFFFAOYSA-N
XLogP2.21
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711023
ethyl 4-(4-ethylanilino)-4-oxobutanoate
CID 60636835
tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate
CID 46915206
ethyl N-[4-[4-(aminomethyl)anilino]-4-oxobutyl]carbamate
CID 163196881
octyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711030
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
N-[4-[(3-aminopropanoylamino)methyl]phenyl]butanamide
CID 119289487
4-ethoxy-N-[4-(ethylaminomethyl)phenyl]butanamide
CID 106910220
ethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate
CID 60648259
ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate
CID 17193984
ethyl N-[4-(6-aminohexanoylamino)phenyl]carbamate
CID 43706422
ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate
CID 60637699

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(methoxycarbonylamino)methyl]anilino]-5-oxopentanoate?
The IUPAC name of ethyl 5-[4-[(methoxycarbonylamino)methyl]anilino]-5-oxopentanoate (CID 91279450) is ethyl 5-[4-[(methoxycarbonylamino)methyl]anilino]-5-oxopentanoate.
What is the SMILES notation for ethyl 5-[4-[(methoxycarbonylamino)methyl]anilino]-5-oxopentanoate?
The canonical SMILES for ethyl 5-[4-[(methoxycarbonylamino)methyl]anilino]-5-oxopentanoate is CCOC(=O)CCCC(=O)Nc1ccc(CNC(=O)OC)cc1.
What is the InChIKey of ethyl 5-[4-[(methoxycarbonylamino)methyl]anilino]-5-oxopentanoate?
The InChIKey is VFEQZMUSXOEHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-3-23-15(20)6-4-5-14(19)18-13-9-7-12(8-10-13)11-17-16(21)22-2/h7-10H,3-6,11H2,1-2H3,(H,17,21)(H,18,19).
What are the key properties of ethyl 5-[4-[(methoxycarbonylamino)methyl]anilino]-5-oxopentanoate?
ethyl 5-[4-[(methoxycarbonylamino)methyl]anilino]-5-oxopentanoate has a molecular weight of 322.36 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(methoxycarbonylamino)methyl]anilino]-5-oxopentanoate is sourced from PubChem (CID 91279450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).