tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate

C17H26N4O5 — CID 9309121

IUPACtert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H26N4O5/c1-17(2,3)26-16(23)20-10-4-5-15(22)19-12-11-18-13-6-8-14(9-7-13)21(24)25/h6-9,18H,4-5,10-12H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyVKJKWYRQKASWNU-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.43
Rot. Bonds9

About tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate

tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate (PubChem CID 9309121) has the molecular formula C17H26N4O5 and a molecular weight of 366.42 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
PubChem CID9309121
Molecular FormulaC17H26N4O5
Molecular Weight366.42 g/mol
Exact Mass366.19
IUPAC Nametert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H26N4O5/c1-17(2,3)26-16(23)20-10-4-5-15(22)19-12-11-18-13-6-8-14(9-7-13)21(24)25/h6-9,18H,4-5,10-12H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyVKJKWYRQKASWNU-UHFFFAOYSA-N
XLogP2.43
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.43
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-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate
CID 88912548
N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride
CID 119407663
N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
CID 78816797
4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide
CID 31738306
N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide
CID 55990574
4-(4-nitroanilino)-N-prop-2-enylbutanamide
CID 29205202
tert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate
CID 139962956
tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate
CID 16736004
3-(2-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 9308609
tert-butyl N-[6-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-6-oxohexyl]carbamate
CID 154444535
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate (CID 9309121) is tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate?
The InChIKey is VKJKWYRQKASWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5/c1-17(2,3)26-16(23)20-10-4-5-15(22)19-12-11-18-13-6-8-14(9-7-13)21(24)25/h6-9,18H,4-5,10-12H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate has a molecular weight of 366.42 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate is sourced from PubChem (CID 9309121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).