tert-butyl N-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-2-hydroxyethyl]-N-(cyclopropylmethyl)carbamate

C22H26Cl2N2O3 — CID 123644748

IUPACtert-butyl N-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-2-hydroxyethyl]-N-(cyclopropylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC1CC1)C(c1ccc(Cl)cn1)C(O)c1cccc(Cl)c1
InChIInChI=1S/C22H26Cl2N2O3/c1-22(2,3)29-21(28)26(13-14-7-8-14)19(18-10-9-17(24)12-25-18)20(27)15-5-4-6-16(23)11-15/h4-6,9-12,14,19-20,27H,7-8,13H2,1-3H3
InChIKeyPGFOPMIUQWILIV-UHFFFAOYSA-N
MW437.37 g/mol
LogP5.81
Rot. Bonds6

About tert-butyl N-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-2-hydroxyethyl]-N-(cyclopropylmethyl)carbamate

tert-butyl N-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-2-hydroxyethyl]-N-(cyclopropylmethyl)carbamate (PubChem CID 123644748) has the molecular formula C22H26Cl2N2O3 and a molecular weight of 437.37 g/mol. Its IUPAC name is tert-butyl N-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-2-hydroxyethyl]-N-(cyclopropylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-2-hydroxyethyl]-N-(cyclopropylmethyl)carbamate
PubChem CID123644748
Molecular FormulaC22H26Cl2N2O3
Molecular Weight437.37 g/mol
Exact Mass436.13
IUPAC Nametert-butyl N-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-2-hydroxyethyl]-N-(cyclopropylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC1CC1)C(c1ccc(Cl)cn1)C(O)c1cccc(Cl)c1
InChIInChI=1S/C22H26Cl2N2O3/c1-22(2,3)29-21(28)26(13-14-7-8-14)19(18-10-9-17(24)12-25-18)20(27)15-5-4-6-16(23)11-15/h4-6,9-12,14,19-20,27H,7-8,13H2,1-3H3
InChIKeyPGFOPMIUQWILIV-UHFFFAOYSA-N
XLogP5.81
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.37
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-2-hydroxyethyl]-N-(cyclopropylmethyl)carbamate?
The IUPAC name of tert-butyl N-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-2-hydroxyethyl]-N-(cyclopropylmethyl)carbamate (CID 123644748) is tert-butyl N-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-2-hydroxyethyl]-N-(cyclopropylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-2-hydroxyethyl]-N-(cyclopropylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-2-hydroxyethyl]-N-(cyclopropylmethyl)carbamate is CC(C)(C)OC(=O)N(CC1CC1)C(c1ccc(Cl)cn1)C(O)c1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-2-hydroxyethyl]-N-(cyclopropylmethyl)carbamate?
The InChIKey is PGFOPMIUQWILIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O3/c1-22(2,3)29-21(28)26(13-14-7-8-14)19(18-10-9-17(24)12-25-18)20(27)15-5-4-6-16(23)11-15/h4-6,9-12,14,19-20,27H,7-8,13H2,1-3H3.
What are the key properties of tert-butyl N-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-2-hydroxyethyl]-N-(cyclopropylmethyl)carbamate?
tert-butyl N-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-2-hydroxyethyl]-N-(cyclopropylmethyl)carbamate has a molecular weight of 437.37 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-2-hydroxyethyl]-N-(cyclopropylmethyl)carbamate is sourced from PubChem (CID 123644748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).