tert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C22H34N4O6 — CID 141498164

IUPACtert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCN1CCN(c2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H34N4O6/c1-8-23-11-13-24(14-12-23)16-9-10-17(18(15-16)26(29)30)25(19(27)31-21(2,3)4)20(28)32-22(5,6)7/h9-10,15H,8,11-14H2,1-7H3
InChIKeyCIWRAHIUSQWJLQ-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.41
Rot. Bonds4

About tert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 141498164) has the molecular formula C22H34N4O6 and a molecular weight of 450.54 g/mol. Its IUPAC name is tert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID141498164
Molecular FormulaC22H34N4O6
Molecular Weight450.54 g/mol
Exact Mass450.25
IUPAC Nametert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCN1CCN(c2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H34N4O6/c1-8-23-11-13-24(14-12-23)16-9-10-17(18(15-16)26(29)30)25(19(27)31-21(2,3)4)20(28)32-22(5,6)7/h9-10,15H,8,11-14H2,1-7H3
InChIKeyCIWRAHIUSQWJLQ-UHFFFAOYSA-N
XLogP4.41
TPSA105.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-nitrophenyl)carbamate;4-morpholin-4-yl-2-nitroaniline
CID 160578093
4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride
CID 129186311
tert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118034251
5-(4-ethylpiperazin-1-yl)-2-nitroaniline
CID 59845904
tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
CID 135198671
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate
CID 168792520
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-nitro-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 168792242
tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate
CID 86725400
tert-butyl N-(5-fluoro-4-morpholin-4-yl-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171736036
1-(4-chloro-3-nitrophenyl)-4-propylpiperazine
CID 22345152
1-ethyl-4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazine
CID 56737308
tert-butyl 2-[4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]prop-2-enoate
CID 175289476

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 141498164) is tert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCN1CCN(c2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of tert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is CIWRAHIUSQWJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O6/c1-8-23-11-13-24(14-12-23)16-9-10-17(18(15-16)26(29)30)25(19(27)31-21(2,3)4)20(28)32-22(5,6)7/h9-10,15H,8,11-14H2,1-7H3.
What are the key properties of tert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 450.54 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 141498164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).