tert-butyl 4-[[[4-[(2-chlorophenyl)methylamino]benzoyl]amino]methyl]piperidine-1-carboxylate

C25H32ClN3O3 — CID 71197020

IUPACtert-butyl 4-[[[4-[(2-chlorophenyl)methylamino]benzoyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(NCc3ccccc3Cl)cc2)CC1
InChIInChI=1S/C25H32ClN3O3/c1-25(2,3)32-24(31)29-14-12-18(13-15-29)16-28-23(30)19-8-10-21(11-9-19)27-17-20-6-4-5-7-22(20)26/h4-11,18,27H,12-17H2,1-3H3,(H,28,30)
InChIKeyOLILAISMNQBIBG-UHFFFAOYSA-N
MW458.00 g/mol
LogP5.33
Rot. Bonds6

About tert-butyl 4-[[[4-[(2-chlorophenyl)methylamino]benzoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[4-[(2-chlorophenyl)methylamino]benzoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 71197020) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is tert-butyl 4-[[[4-[(2-chlorophenyl)methylamino]benzoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[4-[(2-chlorophenyl)methylamino]benzoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID71197020
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC Nametert-butyl 4-[[[4-[(2-chlorophenyl)methylamino]benzoyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(NCc3ccccc3Cl)cc2)CC1
InChIInChI=1S/C25H32ClN3O3/c1-25(2,3)32-24(31)29-14-12-18(13-15-29)16-28-23(30)19-8-10-21(11-9-19)27-17-20-6-4-5-7-22(20)26/h4-11,18,27H,12-17H2,1-3H3,(H,28,30)
InChIKeyOLILAISMNQBIBG-UHFFFAOYSA-N
XLogP5.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.00
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[[4-[(2-chlorophenyl)methylamino]benzoyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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CID 2810466
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CID 58748194
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tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270947
tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
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CID 63302872
tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate
CID 103743900
tert-butyl 4-[[(2-pyridin-2-ylacetyl)amino]methyl]piperidine-1-carboxylate
CID 139805130
tert-butyl 4-[[[2-(2-methoxy-3-pyridinyl)acetyl]amino]methyl]piperidine-1-carboxylate
CID 139805161
tert-butyl 4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111360873
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[4-[(2-chlorophenyl)methylamino]benzoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[4-[(2-chlorophenyl)methylamino]benzoyl]amino]methyl]piperidine-1-carboxylate (CID 71197020) is tert-butyl 4-[[[4-[(2-chlorophenyl)methylamino]benzoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[4-[(2-chlorophenyl)methylamino]benzoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[4-[(2-chlorophenyl)methylamino]benzoyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(NCc3ccccc3Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[[4-[(2-chlorophenyl)methylamino]benzoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is OLILAISMNQBIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-25(2,3)32-24(31)29-14-12-18(13-15-29)16-28-23(30)19-8-10-21(11-9-19)27-17-20-6-4-5-7-22(20)26/h4-11,18,27H,12-17H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl 4-[[[4-[(2-chlorophenyl)methylamino]benzoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[4-[(2-chlorophenyl)methylamino]benzoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 458.00 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[4-[(2-chlorophenyl)methylamino]benzoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71197020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).