tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-oxopropyl]carbamate

C19H21ClN4O5 — CID 174674574

IUPACtert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC=O)c1ccc(Nc2nc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H21ClN4O5/c1-19(2,3)29-18(26)22-14(10-11-25)12-4-6-13(7-5-12)21-17-15(24(27)28)8-9-16(20)23-17/h4-9,11,14H,10H2,1-3H3,(H,21,23)(H,22,26)
InChIKeyAZCKHMRZUKDUDN-UHFFFAOYSA-N
MW420.85 g/mol
LogP4.54
Rot. Bonds7

About tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-oxopropyl]carbamate

tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-oxopropyl]carbamate (PubChem CID 174674574) has the molecular formula C19H21ClN4O5 and a molecular weight of 420.85 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-oxopropyl]carbamate
PubChem CID174674574
Molecular FormulaC19H21ClN4O5
Molecular Weight420.85 g/mol
Exact Mass420.12
IUPAC Nametert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC=O)c1ccc(Nc2nc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H21ClN4O5/c1-19(2,3)29-18(26)22-14(10-11-25)12-4-6-13(7-5-12)21-17-15(24(27)28)8-9-16(20)23-17/h4-9,11,14H,10H2,1-3H3,(H,21,23)(H,22,26)
InChIKeyAZCKHMRZUKDUDN-UHFFFAOYSA-N
XLogP4.54
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-oxopropyl]carbamate (CID 174674574) is tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NC(CC=O)c1ccc(Nc2nc(Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-oxopropyl]carbamate?
The InChIKey is AZCKHMRZUKDUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O5/c1-19(2,3)29-18(26)22-14(10-11-25)12-4-6-13(7-5-12)21-17-15(24(27)28)8-9-16(20)23-17/h4-9,11,14H,10H2,1-3H3,(H,21,23)(H,22,26).
What are the key properties of tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-oxopropyl]carbamate?
tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-oxopropyl]carbamate has a molecular weight of 420.85 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-oxopropyl]carbamate is sourced from PubChem (CID 174674574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).