ethyl 4-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate

C17H21ClN4O3 — CID 9431235

IUPACethyl 4-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C17H21ClN4O3/c1-3-25-17(24)22-8-6-21(7-9-22)12(2)16(23)20-14-5-4-13(11-19)15(18)10-14/h4-5,10,12H,3,6-9H2,1-2H3,(H,20,23)/t12-/m0/s1
InChIKeyLLSVTJDACLQBKH-LBPRGKRZSA-N
MW364.83 g/mol
LogP2.31
Rot. Bonds4

About ethyl 4-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate

ethyl 4-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate (PubChem CID 9431235) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is ethyl 4-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
PubChem CID9431235
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Nameethyl 4-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C17H21ClN4O3/c1-3-25-17(24)22-8-6-21(7-9-22)12(2)16(23)20-14-5-4-13(11-19)15(18)10-14/h4-5,10,12H,3,6-9H2,1-2H3,(H,20,23)/t12-/m0/s1
InChIKeyLLSVTJDACLQBKH-LBPRGKRZSA-N
XLogP2.31
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl (3R)-1-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 9444799
N-(3-chloro-4-cyanophenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]propanamide
CID 111114068
(2S)-N-(3-chloro-4-cyanophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30956056
ethyl 4-[1-(4-tert-butylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 55351259
N-(3-chloro-4-cyanophenyl)-2-(2,6-dimethylmorpholin-4-yl)propanamide
CID 46631115
ethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 46631043
(2R)-N-(3-chloro-4-cyanophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 9248461
N-(3-chloro-4-cyanophenyl)-2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]propanamide
CID 127333472
2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-cyanophenyl)acetamide
CID 2117238
2-(butan-2-ylamino)-N-(3-chloro-4-cyanophenyl)acetamide
CID 54918086
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
(2R)-2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)propanamide
CID 9276423

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate (CID 9431235) is ethyl 4-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)CC1.
What is the InChIKey of ethyl 4-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate?
The InChIKey is LLSVTJDACLQBKH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21ClN4O3/c1-3-25-17(24)22-8-6-21(7-9-22)12(2)16(23)20-14-5-4-13(11-19)15(18)10-14/h4-5,10,12H,3,6-9H2,1-2H3,(H,20,23)/t12-/m0/s1.
What are the key properties of ethyl 4-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate?
ethyl 4-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate has a molecular weight of 364.83 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 9431235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).