tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate

C18H23Cl2N3O4 — CID 9375528

IUPACtert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C18H23Cl2N3O4/c1-18(2,3)27-17(26)23-8-6-11(7-9-23)15(24)21-22-16(25)13-10-12(19)4-5-14(13)20/h4-5,10-11H,6-9H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyMPAAIWJEXXZUDQ-UHFFFAOYSA-N
MW416.31 g/mol
LogP3.40
Rot. Bonds2

About tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate (PubChem CID 9375528) has the molecular formula C18H23Cl2N3O4 and a molecular weight of 416.31 g/mol. Its IUPAC name is tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
PubChem CID9375528
Molecular FormulaC18H23Cl2N3O4
Molecular Weight416.31 g/mol
Exact Mass415.11
IUPAC Nametert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C18H23Cl2N3O4/c1-18(2,3)27-17(26)23-8-6-11(7-9-23)15(24)21-22-16(25)13-10-12(19)4-5-14(13)20/h4-5,10-11H,6-9H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyMPAAIWJEXXZUDQ-UHFFFAOYSA-N
XLogP3.40
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
CID 58539966
ethyl 4-[[(2,4-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 24789441
tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 29264674
tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58539768
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-[(furan-3-carbonylamino)carbamoyl]piperidine-1-carboxylate
CID 49042732
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate
CID 107091953
tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110424428
tert-butyl 4-[5-chloro-2-[tri(propan-2-yl)silyloxymethyl]benzoyl]piperidine-1-carboxylate
CID 58539874
tert-butyl 4-[[(1,3-diphenylpyrazole-4-carbonyl)amino]carbamoyl]piperidine-1-carboxylate
CID 46651526
methyl 4-[(2,5-dichlorobenzoyl)amino]piperidine-1-carboxylate
CID 108561576

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate (CID 9375528) is tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate?
The InChIKey is MPAAIWJEXXZUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N3O4/c1-18(2,3)27-17(26)23-8-6-11(7-9-23)15(24)21-22-16(25)13-10-12(19)4-5-14(13)20/h4-5,10-11H,6-9H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate has a molecular weight of 416.31 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 9375528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).