tert-butyl N-[1-[4-[1-[(2,6-dichlorophenyl)carbamoyl]piperidin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate

C29H38Cl2N4O4 — CID 58258657

IUPACtert-butyl N-[1-[4-[1-[(2,6-dichlorophenyl)carbamoyl]piperidin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(C2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C29H38Cl2N4O4/c1-6-18(2)24(34-28(38)39-29(3,4)5)26(36)32-21-12-10-19(11-13-21)20-14-16-35(17-15-20)27(37)33-25-22(30)8-7-9-23(25)31/h7-13,18,20,24H,6,14-17H2,1-5H3,(H,32,36)(H,33,37)(H,34,38)
InChIKeyXXVFQJGPOPOTFN-UHFFFAOYSA-N
MW577.55 g/mol
LogP7.28
Rot. Bonds7

About tert-butyl N-[1-[4-[1-[(2,6-dichlorophenyl)carbamoyl]piperidin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[4-[1-[(2,6-dichlorophenyl)carbamoyl]piperidin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 58258657) has the molecular formula C29H38Cl2N4O4 and a molecular weight of 577.55 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[1-[(2,6-dichlorophenyl)carbamoyl]piperidin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[1-[(2,6-dichlorophenyl)carbamoyl]piperidin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID58258657
Molecular FormulaC29H38Cl2N4O4
Molecular Weight577.55 g/mol
Exact Mass576.23
IUPAC Nametert-butyl N-[1-[4-[1-[(2,6-dichlorophenyl)carbamoyl]piperidin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(C2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C29H38Cl2N4O4/c1-6-18(2)24(34-28(38)39-29(3,4)5)26(36)32-21-12-10-19(11-13-21)20-14-16-35(17-15-20)27(37)33-25-22(30)8-7-9-23(25)31/h7-13,18,20,24H,6,14-17H2,1-5H3,(H,32,36)(H,33,37)(H,34,38)
InChIKeyXXVFQJGPOPOTFN-UHFFFAOYSA-N
XLogP7.28
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.55
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[1-[(2,6-dichlorophenyl)carbamoyl]piperidin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[1-[(2,6-dichlorophenyl)carbamoyl]piperidin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 58258657) is tert-butyl N-[1-[4-[1-[(2,6-dichlorophenyl)carbamoyl]piperidin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[1-[(2,6-dichlorophenyl)carbamoyl]piperidin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[1-[(2,6-dichlorophenyl)carbamoyl]piperidin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(C2CCN(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1.
What is the InChIKey of tert-butyl N-[1-[4-[1-[(2,6-dichlorophenyl)carbamoyl]piperidin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is XXVFQJGPOPOTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl2N4O4/c1-6-18(2)24(34-28(38)39-29(3,4)5)26(36)32-21-12-10-19(11-13-21)20-14-16-35(17-15-20)27(37)33-25-22(30)8-7-9-23(25)31/h7-13,18,20,24H,6,14-17H2,1-5H3,(H,32,36)(H,33,37)(H,34,38).
What are the key properties of tert-butyl N-[1-[4-[1-[(2,6-dichlorophenyl)carbamoyl]piperidin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[4-[1-[(2,6-dichlorophenyl)carbamoyl]piperidin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 577.55 g/mol, XLogP of 7.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[1-[(2,6-dichlorophenyl)carbamoyl]piperidin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 58258657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).