tert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate

C17H24ClN3O4 — CID 108918701

IUPACtert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C17H24ClN3O4/c1-17(2,3)25-16(24)21-11-14(22)19-9-6-10-20-15(23)12-7-4-5-8-13(12)18/h4-5,7-8H,6,9-11H2,1-3H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyUKOQXVUGHFNWMY-UHFFFAOYSA-N
MW369.85 g/mol
LogP2.10
Rot. Bonds7

About tert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate (PubChem CID 108918701) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate
PubChem CID108918701
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Nametert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C17H24ClN3O4/c1-17(2,3)25-16(24)21-11-14(22)19-9-6-10-20-15(23)12-7-4-5-8-13(12)18/h4-5,7-8H,6,9-11H2,1-3H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyUKOQXVUGHFNWMY-UHFFFAOYSA-N
XLogP2.10
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.10
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-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
CID 108537111
tert-butyl N-[2-[3-[(2-chloro-6-fluorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918802
tert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate
CID 108918760
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-(2-fluorophenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918808
tert-butyl 2-[(2-chlorobenzoyl)amino]acetate
CID 78966461
2-chloro-N-[2-(3-hydroxypropylamino)-2-oxoethyl]benzamide
CID 43392696
tert-butyl N-(2-chlorobenzoyl)carbamate
CID 140878254
tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate
CID 108921617
tert-butyl N-[2-[3-[(3-methylbenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918762
methyl 2-[[2-[(2-chlorobenzoyl)amino]acetyl]amino]acetate
CID 27682431

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate (CID 108918701) is tert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCCCNC(=O)c1ccccc1Cl.
What is the InChIKey of tert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate?
The InChIKey is UKOQXVUGHFNWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-17(2,3)25-16(24)21-11-14(22)19-9-6-10-20-15(23)12-7-4-5-8-13(12)18/h4-5,7-8H,6,9-11H2,1-3H3,(H,19,22)(H,20,23)(H,21,24).
What are the key properties of tert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate has a molecular weight of 369.85 g/mol, XLogP of 2.10, 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-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108918701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).