ethyl 4-(4-chloro-2-formamidoanilino)piperidine-1-carboxylate

C15H20ClN3O3 — CID 168651983

IUPACethyl 4-(4-chloro-2-formamidoanilino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc(Cl)cc2NC=O)CC1
InChIInChI=1S/C15H20ClN3O3/c1-2-22-15(21)19-7-5-12(6-8-19)18-13-4-3-11(16)9-14(13)17-10-20/h3-4,9-10,12,18H,2,5-8H2,1H3,(H,17,20)
InChIKeyWVQJHYQQYDWVDJ-UHFFFAOYSA-N
MW325.80 g/mol
LogP2.94
Rot. Bonds5

About ethyl 4-(4-chloro-2-formamidoanilino)piperidine-1-carboxylate

ethyl 4-(4-chloro-2-formamidoanilino)piperidine-1-carboxylate (PubChem CID 168651983) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is ethyl 4-(4-chloro-2-formamidoanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-2-formamidoanilino)piperidine-1-carboxylate
PubChem CID168651983
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Nameethyl 4-(4-chloro-2-formamidoanilino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc(Cl)cc2NC=O)CC1
InChIInChI=1S/C15H20ClN3O3/c1-2-22-15(21)19-7-5-12(6-8-19)18-13-4-3-11(16)9-14(13)17-10-20/h3-4,9-10,12,18H,2,5-8H2,1H3,(H,17,20)
InChIKeyWVQJHYQQYDWVDJ-UHFFFAOYSA-N
XLogP2.94
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-chloro-2-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate
CID 168609938
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-(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-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 62482125
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
ethyl 4-[(7-chloro-2-phenylquinolin-4-yl)amino]piperidine-1-carboxylate
CID 166442180
ethyl 4-(4-fluoro-2-nitrosoanilino)piperidine-1-carboxylate
CID 89064489
ethyl 4-[3-(5-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
CID 109029055

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-2-formamidoanilino)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(4-chloro-2-formamidoanilino)piperidine-1-carboxylate (CID 168651983) is ethyl 4-(4-chloro-2-formamidoanilino)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-chloro-2-formamidoanilino)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-chloro-2-formamidoanilino)piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ccc(Cl)cc2NC=O)CC1.
What is the InChIKey of ethyl 4-(4-chloro-2-formamidoanilino)piperidine-1-carboxylate?
The InChIKey is WVQJHYQQYDWVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O3/c1-2-22-15(21)19-7-5-12(6-8-19)18-13-4-3-11(16)9-14(13)17-10-20/h3-4,9-10,12,18H,2,5-8H2,1H3,(H,17,20).
What are the key properties of ethyl 4-(4-chloro-2-formamidoanilino)piperidine-1-carboxylate?
ethyl 4-(4-chloro-2-formamidoanilino)piperidine-1-carboxylate has a molecular weight of 325.80 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-2-formamidoanilino)piperidine-1-carboxylate is sourced from PubChem (CID 168651983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).