tert-butyl N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate

C16H22ClN3O4 — CID 108537111

IUPACtert-butyl N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C16H22ClN3O4/c1-16(2,3)24-15(23)20-10-13(21)18-8-9-19-14(22)11-6-4-5-7-12(11)17/h4-7H,8-10H2,1-3H3,(H,18,21)(H,19,22)(H,20,23)
InChIKeyISSXDGGDQZLZKK-UHFFFAOYSA-N
MW355.82 g/mol
LogP1.71
Rot. Bonds6

About tert-butyl N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate (PubChem CID 108537111) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
PubChem CID108537111
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Nametert-butyl N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C16H22ClN3O4/c1-16(2,3)24-15(23)20-10-13(21)18-8-9-19-14(22)11-6-4-5-7-12(11)17/h4-7H,8-10H2,1-3H3,(H,18,21)(H,19,22)(H,20,23)
InChIKeyISSXDGGDQZLZKK-UHFFFAOYSA-N
XLogP1.71
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 51.71
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-[2-[(2-methylbenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
CID 108537173
tert-butyl N-[2-[4-[(2-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108916913
tert-butyl N-[2-[3-[(2-chloro-6-fluorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918802
tert-butyl 2-[(2-chlorobenzoyl)amino]acetate
CID 78966461
tert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate
CID 108918760
tert-butyl N-(2-chlorobenzoyl)carbamate
CID 140878254
tert-butyl N-[2-[(2-hydroxybenzoyl)amino]ethyl]carbamate
CID 47456092
N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]-2-ethoxybenzamide
CID 46461439
2-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]benzamide
CID 108571462
2-chloro-N-[2-[(2-methoxyacetyl)amino]ethyl]benzamide
CID 47029147
methyl 2-[[2-[(2-chlorobenzoyl)amino]acetyl]amino]acetate
CID 27682431

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate (CID 108537111) is tert-butyl N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCCNC(=O)c1ccccc1Cl.
What is the InChIKey of tert-butyl N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate?
The InChIKey is ISSXDGGDQZLZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O4/c1-16(2,3)24-15(23)20-10-13(21)18-8-9-19-14(22)11-6-4-5-7-12(11)17/h4-7H,8-10H2,1-3H3,(H,18,21)(H,19,22)(H,20,23).
What are the key properties of tert-butyl N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate has a molecular weight of 355.82 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108537111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).