tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate

C20H22ClN3O6 — CID 139950398

IUPACtert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C20H22ClN3O6/c1-20(2,3)30-19(26)23-13-5-4-6-15(11-13)29-10-9-22-18(25)16-12-14(24(27)28)7-8-17(16)21/h4-8,11-12H,9-10H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyAMEAIHZGYQHESZ-UHFFFAOYSA-N
MW435.86 g/mol
LogP4.40
Rot. Bonds7

About tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate

tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate (PubChem CID 139950398) has the molecular formula C20H22ClN3O6 and a molecular weight of 435.86 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate
PubChem CID139950398
Molecular FormulaC20H22ClN3O6
Molecular Weight435.86 g/mol
Exact Mass435.12
IUPAC Nametert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C20H22ClN3O6/c1-20(2,3)30-19(26)23-13-5-4-6-15(11-13)29-10-9-22-18(25)16-12-14(24(27)28)7-8-17(16)21/h4-8,11-12H,9-10H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyAMEAIHZGYQHESZ-UHFFFAOYSA-N
XLogP4.40
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]phenyl]carbamate
CID 139950419
2-chloro-N-[2-[3-(methanesulfonamido)phenoxy]ethyl]-5-nitrobenzamide
CID 139950417
N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide
CID 139950400
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate
CID 165179916
2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9022493
N-[2-[4-(carbamoylamino)phenoxy]ethyl]-2-chloro-5-nitrobenzamide
CID 139950443
N-[2-(4-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide
CID 139950405
tert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate
CID 139962956
2-chloro-5-nitro-N-(3-phenylmethoxyphenyl)benzamide
CID 130176587
tert-butyl N-[3-[2-[(6-oxo-1H-pyridine-3-carbonyl)amino]ethoxy]phenyl]carbamate
CID 110613457
tert-butyl N-[3-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]carbamate
CID 24533397

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate (CID 139950398) is tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1.
What is the InChIKey of tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate?
The InChIKey is AMEAIHZGYQHESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O6/c1-20(2,3)30-19(26)23-13-5-4-6-15(11-13)29-10-9-22-18(25)16-12-14(24(27)28)7-8-17(16)21/h4-8,11-12H,9-10H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate?
tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate has a molecular weight of 435.86 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate is sourced from PubChem (CID 139950398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).