N-tert-butyl-1-[[3-[[2-(2-chlorophenyl)-2-hydroxyacetyl]amino]phenyl]methyl]piperidine-4-carboxamide

C25H32ClN3O3 — CID 72705980

IUPACN-tert-butyl-1-[[3-[[2-(2-chlorophenyl)-2-hydroxyacetyl]amino]phenyl]methyl]piperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)C(O)c3ccccc3Cl)c2)CC1
InChIInChI=1S/C25H32ClN3O3/c1-25(2,3)28-23(31)18-11-13-29(14-12-18)16-17-7-6-8-19(15-17)27-24(32)22(30)20-9-4-5-10-21(20)26/h4-10,15,18,22,30H,11-14,16H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyOSOQJBCTUHQVMP-UHFFFAOYSA-N
MW458.00 g/mol
LogP4.14
Rot. Bonds6

About N-tert-butyl-1-[[3-[[2-(2-chlorophenyl)-2-hydroxyacetyl]amino]phenyl]methyl]piperidine-4-carboxamide

N-tert-butyl-1-[[3-[[2-(2-chlorophenyl)-2-hydroxyacetyl]amino]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 72705980) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is N-tert-butyl-1-[[3-[[2-(2-chlorophenyl)-2-hydroxyacetyl]amino]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[[3-[[2-(2-chlorophenyl)-2-hydroxyacetyl]amino]phenyl]methyl]piperidine-4-carboxamide
PubChem CID72705980
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC NameN-tert-butyl-1-[[3-[[2-(2-chlorophenyl)-2-hydroxyacetyl]amino]phenyl]methyl]piperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)C(O)c3ccccc3Cl)c2)CC1
InChIInChI=1S/C25H32ClN3O3/c1-25(2,3)28-23(31)18-11-13-29(14-12-18)16-17-7-6-8-19(15-17)27-24(32)22(30)20-9-4-5-10-21(20)26/h4-10,15,18,22,30H,11-14,16H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyOSOQJBCTUHQVMP-UHFFFAOYSA-N
XLogP4.14
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[[3-[[2-(2-chlorophenyl)-2-hydroxyacetyl]amino]phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-tert-butyl-1-[[3-[[2-(2-chlorophenyl)-2-hydroxyacetyl]amino]phenyl]methyl]piperidine-4-carboxamide (CID 72705980) is N-tert-butyl-1-[[3-[[2-(2-chlorophenyl)-2-hydroxyacetyl]amino]phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[[3-[[2-(2-chlorophenyl)-2-hydroxyacetyl]amino]phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-1-[[3-[[2-(2-chlorophenyl)-2-hydroxyacetyl]amino]phenyl]methyl]piperidine-4-carboxamide is CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)C(O)c3ccccc3Cl)c2)CC1.
What is the InChIKey of N-tert-butyl-1-[[3-[[2-(2-chlorophenyl)-2-hydroxyacetyl]amino]phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is OSOQJBCTUHQVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-25(2,3)28-23(31)18-11-13-29(14-12-18)16-17-7-6-8-19(15-17)27-24(32)22(30)20-9-4-5-10-21(20)26/h4-10,15,18,22,30H,11-14,16H2,1-3H3,(H,27,32)(H,28,31).
What are the key properties of N-tert-butyl-1-[[3-[[2-(2-chlorophenyl)-2-hydroxyacetyl]amino]phenyl]methyl]piperidine-4-carboxamide?
N-tert-butyl-1-[[3-[[2-(2-chlorophenyl)-2-hydroxyacetyl]amino]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 458.00 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[[3-[[2-(2-chlorophenyl)-2-hydroxyacetyl]amino]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 72705980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).