tert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate

C21H25ClN4O5 — CID 139962956

IUPACtert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C21H25ClN4O5/c1-21(2,3)31-20(28)24-12-4-11-23-14-5-7-15(8-6-14)25-19(27)17-13-16(26(29)30)9-10-18(17)22/h5-10,13,23H,4,11-12H2,1-3H3,(H,24,28)(H,25,27)
InChIKeySFSIFZXNYXHNCN-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.83
Rot. Bonds8

About tert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate

tert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate (PubChem CID 139962956) has the molecular formula C21H25ClN4O5 and a molecular weight of 448.91 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate
PubChem CID139962956
Molecular FormulaC21H25ClN4O5
Molecular Weight448.91 g/mol
Exact Mass448.15
IUPAC Nametert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C21H25ClN4O5/c1-21(2,3)31-20(28)24-12-4-11-23-14-5-7-15(8-6-14)25-19(27)17-13-16(26(29)30)9-10-18(17)22/h5-10,13,23H,4,11-12H2,1-3H3,(H,24,28)(H,25,27)
InChIKeySFSIFZXNYXHNCN-UHFFFAOYSA-N
XLogP4.83
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.83
H-Bond Donors ≤ 53
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

2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]phenyl]carbamate
CID 139950419
tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate
CID 108864398
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918
2-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-5-nitrobenzamide
CID 46568580
tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate
CID 139950398
tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
CID 9309121
2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide
CID 19171139
N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide
CID 10204521
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate (CID 139962956) is tert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of tert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate?
The InChIKey is SFSIFZXNYXHNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O5/c1-21(2,3)31-20(28)24-12-4-11-23-14-5-7-15(8-6-14)25-19(27)17-13-16(26(29)30)9-10-18(17)22/h5-10,13,23H,4,11-12H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of tert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate?
tert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate has a molecular weight of 448.91 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate is sourced from PubChem (CID 139962956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).