ethyl 4-[2-[(1-amino-2-chloroethylidene)amino]-4-chloroanilino]piperidine-1-carboxylate

C16H22Cl2N4O2 — CID 169368878

IUPACethyl 4-[2-[(1-amino-2-chloroethylidene)amino]-4-chloroanilino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc(Cl)cc2/N=C(/N)CCl)CC1
InChIInChI=1S/C16H22Cl2N4O2/c1-2-24-16(23)22-7-5-12(6-8-22)20-13-4-3-11(18)9-14(13)21-15(19)10-17/h3-4,9,12,20H,2,5-8,10H2,1H3,(H2,19,21)
InChIKeyXFXILTFFRBGWBC-UHFFFAOYSA-N
MW373.28 g/mol
LogP3.60
Rot. Bonds5

About ethyl 4-[2-[(1-amino-2-chloroethylidene)amino]-4-chloroanilino]piperidine-1-carboxylate

ethyl 4-[2-[(1-amino-2-chloroethylidene)amino]-4-chloroanilino]piperidine-1-carboxylate (PubChem CID 169368878) has the molecular formula C16H22Cl2N4O2 and a molecular weight of 373.28 g/mol. Its IUPAC name is ethyl 4-[2-[(1-amino-2-chloroethylidene)amino]-4-chloroanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(1-amino-2-chloroethylidene)amino]-4-chloroanilino]piperidine-1-carboxylate
PubChem CID169368878
Molecular FormulaC16H22Cl2N4O2
Molecular Weight373.28 g/mol
Exact Mass372.11
IUPAC Nameethyl 4-[2-[(1-amino-2-chloroethylidene)amino]-4-chloroanilino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc(Cl)cc2/N=C(/N)CCl)CC1
InChIInChI=1S/C16H22Cl2N4O2/c1-2-24-16(23)22-7-5-12(6-8-22)20-13-4-3-11(18)9-14(13)21-15(19)10-17/h3-4,9,12,20H,2,5-8,10H2,1H3,(H2,19,21)
InChIKeyXFXILTFFRBGWBC-UHFFFAOYSA-N
XLogP3.60
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-chloro-2-formamidoanilino)piperidine-1-carboxylate
CID 168651983
ethyl 4-(4-fluoro-2-nitrosoanilino)piperidine-1-carboxylate
CID 89064489
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 4-[4-chloro-2-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate
CID 168609938
ethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate
CID 107787982
ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108524123
ethyl 4-(2,4-dibromoanilino)piperidine-1-carboxylate
CID 43780824
ethyl 4-(2-methoxy-5-methylanilino)piperidine-1-carboxylate
CID 43761080
ethyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 62482125
ethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate
CID 109029107
ethyl 4-(4-fluoro-2-iodoanilino)piperidine-1-carboxylate
CID 79768815
ethyl 4-[(6-chloro-1,3-benzoxazol-2-yl)amino]piperidine-1-carboxylate
CID 68700029

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(1-amino-2-chloroethylidene)amino]-4-chloroanilino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(1-amino-2-chloroethylidene)amino]-4-chloroanilino]piperidine-1-carboxylate (CID 169368878) is ethyl 4-[2-[(1-amino-2-chloroethylidene)amino]-4-chloroanilino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(1-amino-2-chloroethylidene)amino]-4-chloroanilino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(1-amino-2-chloroethylidene)amino]-4-chloroanilino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ccc(Cl)cc2/N=C(/N)CCl)CC1.
What is the InChIKey of ethyl 4-[2-[(1-amino-2-chloroethylidene)amino]-4-chloroanilino]piperidine-1-carboxylate?
The InChIKey is XFXILTFFRBGWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N4O2/c1-2-24-16(23)22-7-5-12(6-8-22)20-13-4-3-11(18)9-14(13)21-15(19)10-17/h3-4,9,12,20H,2,5-8,10H2,1H3,(H2,19,21).
What are the key properties of ethyl 4-[2-[(1-amino-2-chloroethylidene)amino]-4-chloroanilino]piperidine-1-carboxylate?
ethyl 4-[2-[(1-amino-2-chloroethylidene)amino]-4-chloroanilino]piperidine-1-carboxylate has a molecular weight of 373.28 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(1-amino-2-chloroethylidene)amino]-4-chloroanilino]piperidine-1-carboxylate is sourced from PubChem (CID 169368878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).