tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate

C17H25ClN2O3 — CID 9211021

IUPACtert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C17H25ClN2O3/c1-17(2,3)23-16(22)20-11-4-5-15(21)19-12-10-13-6-8-14(18)9-7-13/h6-9H,4-5,10-12H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyDARUENUSSVLKCL-UHFFFAOYSA-N
MW340.85 g/mol
LogP3.30
Rot. Bonds7

About tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate

tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate (PubChem CID 9211021) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate
PubChem CID9211021
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Nametert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C17H25ClN2O3/c1-17(2,3)23-16(22)20-11-4-5-15(21)19-12-10-13-6-8-14(18)9-7-13/h6-9H,4-5,10-12H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyDARUENUSSVLKCL-UHFFFAOYSA-N
XLogP3.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-[2-(4-chlorophenyl)ethyl]-4-(methylamino)butanamide
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tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate
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N-[3-(4-chlorophenyl)propyl]-4-(methylamino)butanamide
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tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
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N-[2-(4-chlorophenyl)ethyl]butanamide
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tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
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4-chloro-N-[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutyl]benzamide
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methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453
N-butyl-4-(4-chlorophenyl)butanamide
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tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate (CID 9211021) is tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate?
The InChIKey is DARUENUSSVLKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-17(2,3)23-16(22)20-11-4-5-15(21)19-12-10-13-6-8-14(18)9-7-13/h6-9H,4-5,10-12H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate has a molecular weight of 340.85 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate is sourced from PubChem (CID 9211021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).