tert-butyl N-[3-[[4-(ethylamino)-5-nitro-2-pyridinyl]oxy]phenyl]carbamate

C18H22N4O5 — CID 68871818

IUPACtert-butyl N-[3-[[4-(ethylamino)-5-nitro-2-pyridinyl]oxy]phenyl]carbamate
SMILESCCNc1cc(Oc2cccc(NC(=O)OC(C)(C)C)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O5/c1-5-19-14-10-16(20-11-15(14)22(24)25)26-13-8-6-7-12(9-13)21-17(23)27-18(2,3)4/h6-11H,5H2,1-4H3,(H,19,20)(H,21,23)
InChIKeyCDLLOGCZJJIHSO-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.56
Rot. Bonds6

About tert-butyl N-[3-[[4-(ethylamino)-5-nitro-2-pyridinyl]oxy]phenyl]carbamate

tert-butyl N-[3-[[4-(ethylamino)-5-nitro-2-pyridinyl]oxy]phenyl]carbamate (PubChem CID 68871818) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-(ethylamino)-5-nitro-2-pyridinyl]oxy]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-(ethylamino)-5-nitro-2-pyridinyl]oxy]phenyl]carbamate
PubChem CID68871818
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Nametert-butyl N-[3-[[4-(ethylamino)-5-nitro-2-pyridinyl]oxy]phenyl]carbamate
SMILESCCNc1cc(Oc2cccc(NC(=O)OC(C)(C)C)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O5/c1-5-19-14-10-16(20-11-15(14)22(24)25)26-13-8-6-7-12(9-13)21-17(23)27-18(2,3)4/h6-11H,5H2,1-4H3,(H,19,20)(H,21,23)
InChIKeyCDLLOGCZJJIHSO-UHFFFAOYSA-N
XLogP4.56
TPSA115.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(5-amino-2-pyridinyl)oxy]phenyl]carbamate
CID 57387079
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
tert-butyl N-[3-(2-aminopyrimidin-4-yl)oxyphenyl]carbamate
CID 133062095
tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate
CID 165179916
tert-butyl N-[3-[(2-chloro-4-pyridinyl)oxy]phenyl]carbamate
CID 91109215
tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
CID 155389995
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidine-2-carboxylate
CID 69411937
tert-butyl N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]carbamate
CID 57334481
tert-butyl N-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]carbamate
CID 87629672
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid
CID 10870180
tert-butyl N-[3-[(5-aminopyrimidin-2-yl)amino]phenyl]carbamate
CID 90378489
tert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate
CID 70843625

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-(ethylamino)-5-nitro-2-pyridinyl]oxy]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-(ethylamino)-5-nitro-2-pyridinyl]oxy]phenyl]carbamate (CID 68871818) is tert-butyl N-[3-[[4-(ethylamino)-5-nitro-2-pyridinyl]oxy]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-(ethylamino)-5-nitro-2-pyridinyl]oxy]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-(ethylamino)-5-nitro-2-pyridinyl]oxy]phenyl]carbamate is CCNc1cc(Oc2cccc(NC(=O)OC(C)(C)C)c2)ncc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[3-[[4-(ethylamino)-5-nitro-2-pyridinyl]oxy]phenyl]carbamate?
The InChIKey is CDLLOGCZJJIHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-5-19-14-10-16(20-11-15(14)22(24)25)26-13-8-6-7-12(9-13)21-17(23)27-18(2,3)4/h6-11H,5H2,1-4H3,(H,19,20)(H,21,23).
What are the key properties of tert-butyl N-[3-[[4-(ethylamino)-5-nitro-2-pyridinyl]oxy]phenyl]carbamate?
tert-butyl N-[3-[[4-(ethylamino)-5-nitro-2-pyridinyl]oxy]phenyl]carbamate has a molecular weight of 374.40 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-(ethylamino)-5-nitro-2-pyridinyl]oxy]phenyl]carbamate is sourced from PubChem (CID 68871818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).