tert-butyl N-[2-[3-[(2-chloro-6-fluorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate

C17H23ClFN3O4 — CID 108918802

IUPACtert-butyl N-[2-[3-[(2-chloro-6-fluorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCCCNC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C17H23ClFN3O4/c1-17(2,3)26-16(25)22-10-13(23)20-8-5-9-21-15(24)14-11(18)6-4-7-12(14)19/h4,6-7H,5,8-10H2,1-3H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyJXNICOURLIGJPQ-UHFFFAOYSA-N
MW387.84 g/mol
LogP2.24
Rot. Bonds7

About tert-butyl N-[2-[3-[(2-chloro-6-fluorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-[(2-chloro-6-fluorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate (PubChem CID 108918802) has the molecular formula C17H23ClFN3O4 and a molecular weight of 387.84 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[(2-chloro-6-fluorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[(2-chloro-6-fluorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate
PubChem CID108918802
Molecular FormulaC17H23ClFN3O4
Molecular Weight387.84 g/mol
Exact Mass387.14
IUPAC Nametert-butyl N-[2-[3-[(2-chloro-6-fluorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCCCNC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C17H23ClFN3O4/c1-17(2,3)26-16(25)22-10-13(23)20-8-5-9-21-15(24)14-11(18)6-4-7-12(14)19/h4,6-7H,5,8-10H2,1-3H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyJXNICOURLIGJPQ-UHFFFAOYSA-N
XLogP2.24
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918701
tert-butyl N-[2-[3-[[2-(2-fluorophenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918808
tert-butyl N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
CID 108537111
2-chloro-N-[2-(3,3-dimethylbutanoylamino)ethyl]-6-fluorobenzamide
CID 108575170
tert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate
CID 108918760
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]acetate
CID 43423009
tert-butyl N-[2-[3-[(3-methylbenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918762
2-chloro-6-fluoro-N-(2-methoxyethyl)benzamide
CID 17217215
2-chloro-6-fluoro-N-[2-[2-(4-methoxyphenoxy)ethylamino]-2-oxoethyl]benzamide
CID 112994867
3-[(2-chloro-6-fluorobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172745
tert-butyl N-(6-aminohexyl)carbamate;tert-butyl N-[6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]hexyl]carbamate;hydrochloride
CID 70210611
N-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]-2,6-dimethoxybenzamide
CID 108538805

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[(2-chloro-6-fluorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[(2-chloro-6-fluorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate (CID 108918802) is tert-butyl N-[2-[3-[(2-chloro-6-fluorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[(2-chloro-6-fluorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[(2-chloro-6-fluorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCCCNC(=O)c1c(F)cccc1Cl.
What is the InChIKey of tert-butyl N-[2-[3-[(2-chloro-6-fluorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate?
The InChIKey is JXNICOURLIGJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O4/c1-17(2,3)26-16(25)22-10-13(23)20-8-5-9-21-15(24)14-11(18)6-4-7-12(14)19/h4,6-7H,5,8-10H2,1-3H3,(H,20,23)(H,21,24)(H,22,25).
What are the key properties of tert-butyl N-[2-[3-[(2-chloro-6-fluorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3-[(2-chloro-6-fluorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate has a molecular weight of 387.84 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[(2-chloro-6-fluorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108918802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).