tert-butyl-[4-(4-chlorophenyl)-3-pyridin-2-ylbutan-2-yl]carbamic acid

C20H25ClN2O2 — CID 22270619

IUPACtert-butyl-[4-(4-chlorophenyl)-3-pyridin-2-ylbutan-2-yl]carbamic acid
SMILESCC(C(Cc1ccc(Cl)cc1)c1ccccn1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C20H25ClN2O2/c1-14(23(19(24)25)20(2,3)4)17(18-7-5-6-12-22-18)13-15-8-10-16(21)11-9-15/h5-12,14,17H,13H2,1-4H3,(H,24,25)
InChIKeyDGGJYEPLMGDNKR-UHFFFAOYSA-N
MW360.88 g/mol
LogP5.23
Rot. Bonds5

About tert-butyl-[4-(4-chlorophenyl)-3-pyridin-2-ylbutan-2-yl]carbamic acid

tert-butyl-[4-(4-chlorophenyl)-3-pyridin-2-ylbutan-2-yl]carbamic acid (PubChem CID 22270619) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.88 g/mol. Its IUPAC name is tert-butyl-[4-(4-chlorophenyl)-3-pyridin-2-ylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-(4-chlorophenyl)-3-pyridin-2-ylbutan-2-yl]carbamic acid
PubChem CID22270619
Molecular FormulaC20H25ClN2O2
Molecular Weight360.88 g/mol
Exact Mass360.16
IUPAC Nametert-butyl-[4-(4-chlorophenyl)-3-pyridin-2-ylbutan-2-yl]carbamic acid
SMILESCC(C(Cc1ccc(Cl)cc1)c1ccccn1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C20H25ClN2O2/c1-14(23(19(24)25)20(2,3)4)17(18-7-5-6-12-22-18)13-15-8-10-16(21)11-9-15/h5-12,14,17H,13H2,1-4H3,(H,24,25)
InChIKeyDGGJYEPLMGDNKR-UHFFFAOYSA-N
XLogP5.23
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.88
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Chlorphenamine Maleate
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Sch 37370
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Sch 40338
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(-)-Chlorpheniramine
CID 716121
1-Piperidinecarboxaldehyde, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-
CID 14554138
2-(4'-Chlorobenzyl)pyridine
CID 78054
Closiramine Aceturate
CID 167455

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-(4-chlorophenyl)-3-pyridin-2-ylbutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[4-(4-chlorophenyl)-3-pyridin-2-ylbutan-2-yl]carbamic acid (CID 22270619) is tert-butyl-[4-(4-chlorophenyl)-3-pyridin-2-ylbutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-(4-chlorophenyl)-3-pyridin-2-ylbutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[4-(4-chlorophenyl)-3-pyridin-2-ylbutan-2-yl]carbamic acid is CC(C(Cc1ccc(Cl)cc1)c1ccccn1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[4-(4-chlorophenyl)-3-pyridin-2-ylbutan-2-yl]carbamic acid?
The InChIKey is DGGJYEPLMGDNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c1-14(23(19(24)25)20(2,3)4)17(18-7-5-6-12-22-18)13-15-8-10-16(21)11-9-15/h5-12,14,17H,13H2,1-4H3,(H,24,25).
What are the key properties of tert-butyl-[4-(4-chlorophenyl)-3-pyridin-2-ylbutan-2-yl]carbamic acid?
tert-butyl-[4-(4-chlorophenyl)-3-pyridin-2-ylbutan-2-yl]carbamic acid has a molecular weight of 360.88 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-(4-chlorophenyl)-3-pyridin-2-ylbutan-2-yl]carbamic acid is sourced from PubChem (CID 22270619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).