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

C20H22ClN3O5 — CID 139950419

IUPACtert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(CCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C20H22ClN3O5/c1-20(2,3)29-19(26)23-14-6-4-5-13(11-14)9-10-22-18(25)16-12-15(24(27)28)7-8-17(16)21/h4-8,11-12H,9-10H2,1-3H3,(H,22,25)(H,23,26)
InChIKeySHQRAIJQUWSXJW-UHFFFAOYSA-N
MW419.87 g/mol
LogP4.57
Rot. Bonds6

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

tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]phenyl]carbamate (PubChem CID 139950419) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]phenyl]carbamate
PubChem CID139950419
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC Nametert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(CCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C20H22ClN3O5/c1-20(2,3)29-19(26)23-14-6-4-5-13(11-14)9-10-22-18(25)16-12-15(24(27)28)7-8-17(16)21/h4-8,11-12H,9-10H2,1-3H3,(H,22,25)(H,23,26)
InChIKeySHQRAIJQUWSXJW-UHFFFAOYSA-N
XLogP4.57
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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]ethoxy]phenyl]carbamate
CID 139950398
tert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate
CID 139962956
2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide
CID 60611649
tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate
CID 165179916
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
tert-butyl N-[4-hydroxy-3-(2-phenylethylcarbamoyl)phenyl]carbamate
CID 10665956
tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate
CID 27662819
tert-butyl N-[3-(3,3-dimethylbutyl)phenyl]carbamate
CID 139689119
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate
CID 108864398
3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427112

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]phenyl]carbamate (CID 139950419) is tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(CCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1.
What is the InChIKey of tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]phenyl]carbamate?
The InChIKey is SHQRAIJQUWSXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5/c1-20(2,3)29-19(26)23-14-6-4-5-13(11-14)9-10-22-18(25)16-12-15(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]ethyl]phenyl]carbamate?
tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]phenyl]carbamate has a molecular weight of 419.87 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]phenyl]carbamate is sourced from PubChem (CID 139950419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).