ethyl 3-(N-(5-chloropentanoylamino)anilino)-3-oxopropanoate

C16H21ClN2O4 — CID 118453371

IUPACethyl 3-(N-(5-chloropentanoylamino)anilino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(NC(=O)CCCCCl)c1ccccc1
InChIInChI=1S/C16H21ClN2O4/c1-2-23-16(22)12-15(21)19(13-8-4-3-5-9-13)18-14(20)10-6-7-11-17/h3-5,8-9H,2,6-7,10-12H2,1H3,(H,18,20)
InChIKeyNNWVOHJCPJBXOP-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.41
Rot. Bonds8

About ethyl 3-(N-(5-chloropentanoylamino)anilino)-3-oxopropanoate

ethyl 3-(N-(5-chloropentanoylamino)anilino)-3-oxopropanoate (PubChem CID 118453371) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is ethyl 3-(N-(5-chloropentanoylamino)anilino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(N-(5-chloropentanoylamino)anilino)-3-oxopropanoate
PubChem CID118453371
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Nameethyl 3-(N-(5-chloropentanoylamino)anilino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(NC(=O)CCCCCl)c1ccccc1
InChIInChI=1S/C16H21ClN2O4/c1-2-23-16(22)12-15(21)19(13-8-4-3-5-9-13)18-14(20)10-6-7-11-17/h3-5,8-9H,2,6-7,10-12H2,1H3,(H,18,20)
InChIKeyNNWVOHJCPJBXOP-UHFFFAOYSA-N
XLogP2.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(5-chloropentanoylamino)phenyl]acetate
CID 19599425
ethyl 3-[(5-chloropentylamino)-pyridin-2-ylamino]-3-oxopropanoate
CID 175436427
ethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate
CID 146459338
ethyl (E)-4-methyl-5-(N-methylanilino)pent-4-enoate
CID 166970563
N',N'-diphenyloctadecanehydrazide
CID 90855631
ethyl 3-oxo-3-(N-pyridin-2-ylanilino)propanoate
CID 135020038
N,N-dimethylaniline;ethyl 2-aminoacetate
CID 174495467
1-chloropentane;3-ethoxy-3-oxopropanoic acid
CID 174303485
ethyl (Z)-2-chloro-3-(N-methylanilino)prop-2-enoate
CID 122216502
4-chloro-N-methyl-N-phenylbutanamide
CID 16780864
ethyl 3-anilino-3-oxopropanoate
CID 3016808
3-O-butyl 1-O-ethyl propanedioate;1-chloropentane
CID 174426420

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N-(5-chloropentanoylamino)anilino)-3-oxopropanoate?
The IUPAC name of ethyl 3-(N-(5-chloropentanoylamino)anilino)-3-oxopropanoate (CID 118453371) is ethyl 3-(N-(5-chloropentanoylamino)anilino)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(N-(5-chloropentanoylamino)anilino)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(N-(5-chloropentanoylamino)anilino)-3-oxopropanoate is CCOC(=O)CC(=O)N(NC(=O)CCCCCl)c1ccccc1.
What is the InChIKey of ethyl 3-(N-(5-chloropentanoylamino)anilino)-3-oxopropanoate?
The InChIKey is NNWVOHJCPJBXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-2-23-16(22)12-15(21)19(13-8-4-3-5-9-13)18-14(20)10-6-7-11-17/h3-5,8-9H,2,6-7,10-12H2,1H3,(H,18,20).
What are the key properties of ethyl 3-(N-(5-chloropentanoylamino)anilino)-3-oxopropanoate?
ethyl 3-(N-(5-chloropentanoylamino)anilino)-3-oxopropanoate has a molecular weight of 340.81 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N-(5-chloropentanoylamino)anilino)-3-oxopropanoate is sourced from PubChem (CID 118453371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).