tert-butyl N-(4-chlorophenyl)-N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate

C18H21ClN4O4 — CID 22452888

IUPACtert-butyl N-(4-chlorophenyl)-N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCNc1ncccc1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN4O4/c1-18(2,3)27-17(24)22(14-8-6-13(19)7-9-14)12-11-21-16-15(23(25)26)5-4-10-20-16/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyKDSNLZQNWMTHOJ-UHFFFAOYSA-N
MW392.84 g/mol
LogP4.50
Rot. Bonds6

About tert-butyl N-(4-chlorophenyl)-N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate

tert-butyl N-(4-chlorophenyl)-N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate (PubChem CID 22452888) has the molecular formula C18H21ClN4O4 and a molecular weight of 392.84 g/mol. Its IUPAC name is tert-butyl N-(4-chlorophenyl)-N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-chlorophenyl)-N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate
PubChem CID22452888
Molecular FormulaC18H21ClN4O4
Molecular Weight392.84 g/mol
Exact Mass392.13
IUPAC Nametert-butyl N-(4-chlorophenyl)-N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCNc1ncccc1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN4O4/c1-18(2,3)27-17(24)22(14-8-6-13(19)7-9-14)12-11-21-16-15(23(25)26)5-4-10-20-16/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyKDSNLZQNWMTHOJ-UHFFFAOYSA-N
XLogP4.50
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 54.50
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chlorophenyl)-N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-(4-chlorophenyl)-N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate (CID 22452888) is tert-butyl N-(4-chlorophenyl)-N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-chlorophenyl)-N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(4-chlorophenyl)-N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate is CC(C)(C)OC(=O)N(CCNc1ncccc1[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-(4-chlorophenyl)-N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate?
The InChIKey is KDSNLZQNWMTHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O4/c1-18(2,3)27-17(24)22(14-8-6-13(19)7-9-14)12-11-21-16-15(23(25)26)5-4-10-20-16/h4-10H,11-12H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-(4-chlorophenyl)-N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate?
tert-butyl N-(4-chlorophenyl)-N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate has a molecular weight of 392.84 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-chlorophenyl)-N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate is sourced from PubChem (CID 22452888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).