[(1S)-1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl] N-tert-butylcarbamate

C18H22N4O4 — CID 175390180

IUPAC[(1S)-1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl] N-tert-butylcarbamate
SMILESC[C@H](OC(=O)NC(C)(C)C)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C18H22N4O4/c1-12(26-17(23)21-18(2,3)4)13-5-7-14(8-6-13)20-16-10-9-15(11-19-16)22(24)25/h5-12H,1-4H3,(H,19,20)(H,21,23)/t12-/m0/s1
InChIKeyHFQVMJZXJVGBAI-LBPRGKRZSA-N
MW358.40 g/mol
LogP4.32
Rot. Bonds5

About [(1S)-1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl] N-tert-butylcarbamate

[(1S)-1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl] N-tert-butylcarbamate (PubChem CID 175390180) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is [(1S)-1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1S)-1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl] N-tert-butylcarbamate
PubChem CID175390180
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name[(1S)-1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl] N-tert-butylcarbamate
SMILESC[C@H](OC(=O)NC(C)(C)C)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C18H22N4O4/c1-12(26-17(23)21-18(2,3)4)13-5-7-14(8-6-13)20-16-10-9-15(11-19-16)22(24)25/h5-12H,1-4H3,(H,19,20)(H,21,23)/t12-/m0/s1
InChIKeyHFQVMJZXJVGBAI-LBPRGKRZSA-N
XLogP4.32
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[(1S)-1-[4-(4-nitroanilino)phenyl]ethyl] N-tert-butylcarbamate
CID 175390173
1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl carbamate
CID 175390185
methyl (2S)-2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoate
CID 125466945
4-[(5-nitro-2-pyridinyl)amino]benzoic acid
CID 2842438
N-tert-butyl-2-[(5-nitro-2-pyridinyl)amino]propanamide
CID 112687594
N-(4-fluorophenyl)-5-nitropyridin-2-amine
CID 3146297
2-N-methyl-5-N-(5-nitro-2-pyridinyl)pyridine-2,5-diamine
CID 47235500
3-[(5-nitro-2-pyridinyl)amino]benzoic acid
CID 2858481
tert-butyl N-[6-(4-propan-2-ylanilino)-3-pyridinyl]carbamate
CID 113017853
(2R)-N-tert-butyl-2-(4-nitrophenyl)propanamide
CID 966380
2-[(5-nitro-2-pyridinyl)amino]propanamide
CID 43402589
(2S)-2-amino-3-[4-[4-[(5-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoic acid;dihydrochloride
CID 68906740

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl] N-tert-butylcarbamate?
The IUPAC name of [(1S)-1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl] N-tert-butylcarbamate (CID 175390180) is [(1S)-1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1S)-1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl] N-tert-butylcarbamate?
The canonical SMILES for [(1S)-1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl] N-tert-butylcarbamate is C[C@H](OC(=O)NC(C)(C)C)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of [(1S)-1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl] N-tert-butylcarbamate?
The InChIKey is HFQVMJZXJVGBAI-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-12(26-17(23)21-18(2,3)4)13-5-7-14(8-6-13)20-16-10-9-15(11-19-16)22(24)25/h5-12H,1-4H3,(H,19,20)(H,21,23)/t12-/m0/s1.
What are the key properties of [(1S)-1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl] N-tert-butylcarbamate?
[(1S)-1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl] N-tert-butylcarbamate has a molecular weight of 358.40 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl] N-tert-butylcarbamate is sourced from PubChem (CID 175390180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).