tert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate

C17H25ClN2O3 — CID 51217490

IUPACtert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate
SMILESCN(Cc1cccc(Cl)c1)C(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25ClN2O3/c1-17(2,3)23-16(22)19-10-6-9-15(21)20(4)12-13-7-5-8-14(18)11-13/h5,7-8,11H,6,9-10,12H2,1-4H3,(H,19,22)
InChIKeyWTVYQMGAHCLMPT-UHFFFAOYSA-N
MW340.85 g/mol
LogP3.60
Rot. Bonds6

About tert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate

tert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate (PubChem CID 51217490) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate
PubChem CID51217490
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Nametert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate
SMILESCN(Cc1cccc(Cl)c1)C(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25ClN2O3/c1-17(2,3)23-16(22)19-10-6-9-15(21)20(4)12-13-7-5-8-14(18)11-13/h5,7-8,11H,6,9-10,12H2,1-4H3,(H,19,22)
InChIKeyWTVYQMGAHCLMPT-UHFFFAOYSA-N
XLogP3.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 53.60
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

tert-butyl N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111306014
tert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate
CID 86907873
4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide
CID 63309428
tert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate
CID 178019449
tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate
CID 9209944
(3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734116
5-amino-N-[(3-chlorophenyl)methyl]-N-methylhexanamide
CID 82851613
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302188
tert-butyl N-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-4-oxobutyl]carbamate
CID 55406068
tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate
CID 59029504
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111305190

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate (CID 51217490) is tert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate is CN(Cc1cccc(Cl)c1)C(=O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate?
The InChIKey is WTVYQMGAHCLMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-17(2,3)23-16(22)19-10-6-9-15(21)20(4)12-13-7-5-8-14(18)11-13/h5,7-8,11H,6,9-10,12H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate has a molecular weight of 340.85 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate is sourced from PubChem (CID 51217490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).