tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(4-hydroxybutyl)carbamate

C22H28ClNO3 — CID 171066062

IUPACtert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(4-hydroxybutyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCCO)Cc1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C22H28ClNO3/c1-22(2,3)27-21(26)24(13-7-8-14-25)16-17-11-12-19(20(23)15-17)18-9-5-4-6-10-18/h4-6,9-12,15,25H,7-8,13-14,16H2,1-3H3
InChIKeyBXGNBCDVUZYZCT-UHFFFAOYSA-N
MW389.92 g/mol
LogP5.52
Rot. Bonds7

About tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(4-hydroxybutyl)carbamate

tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(4-hydroxybutyl)carbamate (PubChem CID 171066062) has the molecular formula C22H28ClNO3 and a molecular weight of 389.92 g/mol. Its IUPAC name is tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(4-hydroxybutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(4-hydroxybutyl)carbamate
PubChem CID171066062
Molecular FormulaC22H28ClNO3
Molecular Weight389.92 g/mol
Exact Mass389.18
IUPAC Nametert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(4-hydroxybutyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCCO)Cc1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C22H28ClNO3/c1-22(2,3)27-21(26)24(13-7-8-14-25)16-17-11-12-19(20(23)15-17)18-9-5-4-6-10-18/h4-6,9-12,15,25H,7-8,13-14,16H2,1-3H3
InChIKeyBXGNBCDVUZYZCT-UHFFFAOYSA-N
XLogP5.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.92
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(R)-3-((2''-chlorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591715
(R)-3-((3''-chlorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591744
methyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68576767
3-[[2-Chloro-4-(4-fluorophenyl)phenyl]methyl]-4-hydroxy-1,3-oxazol-2-one
CID 91286194
tert-butyl N-benzyl-N-[2-(2-chlorophenyl)ethyl]carbamate
CID 132850531
methyl N-benzyl-N-[2-(3-chlorophenyl)ethyl]carbamate
CID 134869146
lithium tert-butyl N-benzyl-N-[2-(2-chlorophenyl)ethyl]carbamate
CID 134959169
lithium tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-(phenylmethyl)carbamate
CID 134959170
tert-butyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 46856195
Tert-butyl 2-(3-chlorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 18984608
Tert-butyl 2-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 21754768
tert-butyl N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 25209043

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(4-hydroxybutyl)carbamate?
The IUPAC name of tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(4-hydroxybutyl)carbamate (CID 171066062) is tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(4-hydroxybutyl)carbamate.
What is the SMILES notation for tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(4-hydroxybutyl)carbamate?
The canonical SMILES for tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(4-hydroxybutyl)carbamate is CC(C)(C)OC(=O)N(CCCCO)Cc1ccc(-c2ccccc2)c(Cl)c1.
What is the InChIKey of tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(4-hydroxybutyl)carbamate?
The InChIKey is BXGNBCDVUZYZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO3/c1-22(2,3)27-21(26)24(13-7-8-14-25)16-17-11-12-19(20(23)15-17)18-9-5-4-6-10-18/h4-6,9-12,15,25H,7-8,13-14,16H2,1-3H3.
What are the key properties of tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(4-hydroxybutyl)carbamate?
tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(4-hydroxybutyl)carbamate has a molecular weight of 389.92 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(4-hydroxybutyl)carbamate is sourced from PubChem (CID 171066062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).