tert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate

C16H23N3O5 — CID 47028678

IUPACtert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate
SMILESCN(CCCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23N3O5/c1-16(2,3)24-15(21)18(4)11-5-10-17-14(20)12-6-8-13(9-7-12)19(22)23/h6-9H,5,10-11H2,1-4H3,(H,17,20)
InChIKeyHHODBFCQUHWDJQ-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.58
Rot. Bonds6

About tert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate

tert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate (PubChem CID 47028678) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate
PubChem CID47028678
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Nametert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate
SMILESCN(CCCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23N3O5/c1-16(2,3)24-15(21)18(4)11-5-10-17-14(20)12-6-8-13(9-7-12)19(22)23/h6-9H,5,10-11H2,1-4H3,(H,17,20)
InChIKeyHHODBFCQUHWDJQ-UHFFFAOYSA-N
XLogP2.58
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze tert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
CID 138521625
N-[3-(diethylamino)propyl]-4-nitrobenzamide
CID 3278137
tert-butyl N-methyl-N-[2-[(4-nitrophenyl)sulfanylamino]ethyl]carbamate
CID 174321365
tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium
CID 9089828
tert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate
CID 52872862
CID 23358530
CID 23358530
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
4-nitro-N-(3-silylpropyl)benzamide
CID 123594916
[3-[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperazin-1-yl]propylamino]-(4-nitrophenyl)-oxidosulfanium
CID 174321466
tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate
CID 90175986
sodium 4-[(4-nitrobenzoyl)amino]butanoate
CID 133269640
tert-butyl N-[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl]carbamate
CID 118158794

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate (CID 47028678) is tert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate is CN(CCCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate?
The InChIKey is HHODBFCQUHWDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-16(2,3)24-15(21)18(4)11-5-10-17-14(20)12-6-8-13(9-7-12)19(22)23/h6-9H,5,10-11H2,1-4H3,(H,17,20).
What are the key properties of tert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate?
tert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate has a molecular weight of 337.38 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate is sourced from PubChem (CID 47028678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).