ethyl 4-[4-chloro-2-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate

C19H19ClN6O2 — CID 168609938

IUPACethyl 4-[4-chloro-2-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc(Cl)cc2NC(C#N)=C(C#N)C#N)CC1
InChIInChI=1S/C19H19ClN6O2/c1-2-28-19(27)26-7-5-15(6-8-26)24-16-4-3-14(20)9-17(16)25-18(12-23)13(10-21)11-22/h3-4,9,15,24-25H,2,5-8H2,1H3
InChIKeyFLOPBQQRZVYCDM-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.61
Rot. Bonds5

About ethyl 4-[4-chloro-2-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate

ethyl 4-[4-chloro-2-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate (PubChem CID 168609938) has the molecular formula C19H19ClN6O2 and a molecular weight of 398.85 g/mol. Its IUPAC name is ethyl 4-[4-chloro-2-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-chloro-2-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate
PubChem CID168609938
Molecular FormulaC19H19ClN6O2
Molecular Weight398.85 g/mol
Exact Mass398.13
IUPAC Nameethyl 4-[4-chloro-2-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc(Cl)cc2NC(C#N)=C(C#N)C#N)CC1
InChIInChI=1S/C19H19ClN6O2/c1-2-28-19(27)26-7-5-15(6-8-26)24-16-4-3-14(20)9-17(16)25-18(12-23)13(10-21)11-22/h3-4,9,15,24-25H,2,5-8H2,1H3
InChIKeyFLOPBQQRZVYCDM-UHFFFAOYSA-N
XLogP3.61
TPSA124.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-chloro-2-formamidoanilino)piperidine-1-carboxylate
CID 168651983
ethyl 4-[2-[(1-amino-2-chloroethylidene)amino]-4-chloroanilino]piperidine-1-carboxylate
CID 169368878
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108524123
ethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate
CID 107787982
ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 114901382
3-amino-N-[5-chloro-2-(cyclopropylamino)phenyl]propanamide
CID 119856759
ethyl 4-(2,4-dibromoanilino)piperidine-1-carboxylate
CID 43780824
benzyl 4-[4-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate
CID 168608705
ethyl 4-[4-(cyanomethyl)anilino]piperidine-1-carboxylate
CID 43786390
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
ethyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 62482125

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-chloro-2-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-chloro-2-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate (CID 168609938) is ethyl 4-[4-chloro-2-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-chloro-2-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-chloro-2-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ccc(Cl)cc2NC(C#N)=C(C#N)C#N)CC1.
What is the InChIKey of ethyl 4-[4-chloro-2-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate?
The InChIKey is FLOPBQQRZVYCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O2/c1-2-28-19(27)26-7-5-15(6-8-26)24-16-4-3-14(20)9-17(16)25-18(12-23)13(10-21)11-22/h3-4,9,15,24-25H,2,5-8H2,1H3.
What are the key properties of ethyl 4-[4-chloro-2-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate?
ethyl 4-[4-chloro-2-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate has a molecular weight of 398.85 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-chloro-2-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 168609938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).