ethyl 4-[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]piperidine-1-carboxylate

C19H27Cl2N3O3 — CID 3235987

IUPACethyl 4-[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(C(=O)Nc2ccc(Cl)c(Cl)c2)C(C)CC)CC1
InChIInChI=1S/C19H27Cl2N3O3/c1-4-13(3)24(15-8-10-23(11-9-15)19(26)27-5-2)18(25)22-14-6-7-16(20)17(21)12-14/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,22,25)
InChIKeyUMRGNIRTRURPLM-UHFFFAOYSA-N
MW416.35 g/mol
LogP5.25
Rot. Bonds5

About ethyl 4-[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]piperidine-1-carboxylate

ethyl 4-[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]piperidine-1-carboxylate (PubChem CID 3235987) has the molecular formula C19H27Cl2N3O3 and a molecular weight of 416.35 g/mol. Its IUPAC name is ethyl 4-[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]piperidine-1-carboxylate
PubChem CID3235987
Molecular FormulaC19H27Cl2N3O3
Molecular Weight416.35 g/mol
Exact Mass415.14
IUPAC Nameethyl 4-[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(C(=O)Nc2ccc(Cl)c(Cl)c2)C(C)CC)CC1
InChIInChI=1S/C19H27Cl2N3O3/c1-4-13(3)24(15-8-10-23(11-9-15)19(26)27-5-2)18(25)22-14-6-7-16(20)17(21)12-14/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,22,25)
InChIKeyUMRGNIRTRURPLM-UHFFFAOYSA-N
XLogP5.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Diuron
CID 3120
Linuron
CID 9502
Neburon
CID 11145
N-(4-chlorophenyl)morpholine-4-carboxamide
CID 759971
4-(3-Chlorophenylcarbamoyl)morpholine
CID 707647
N-(3,4-dichlorophenyl)morpholine-4-carboxamide
CID 3863406
Urea, 1-(p-chlorophenyl)-3-(3-morpholinopropyl)-
CID 1809198
Azepane-1-carboxylic acid (3,4-dichloro-phenyl)-amide
CID 675526
Ethyl 4-[(2-amino-4-chlorophenyl)amino]piperidine-1-carboxylate
CID 104609
NAcM-OPT
CID 126711307
1-(3,4-Dichlorophenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49783423
N-(3,4-dichlorophenyl)-4-[[(2S)-4-ethylmorpholin-2-yl]methyl]piperazine-1-carboxamide
CID 11711078

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]piperidine-1-carboxylate (CID 3235987) is ethyl 4-[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(C(=O)Nc2ccc(Cl)c(Cl)c2)C(C)CC)CC1.
What is the InChIKey of ethyl 4-[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]piperidine-1-carboxylate?
The InChIKey is UMRGNIRTRURPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl2N3O3/c1-4-13(3)24(15-8-10-23(11-9-15)19(26)27-5-2)18(25)22-14-6-7-16(20)17(21)12-14/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,22,25).
What are the key properties of ethyl 4-[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]piperidine-1-carboxylate?
ethyl 4-[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]piperidine-1-carboxylate has a molecular weight of 416.35 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3235987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).