tert-butyl N-[4-(dimethylamino)phenyl]-N-(1-pyridin-2-ylethylideneamino)carbamate

C20H26N4O2 — CID 76699820

IUPACtert-butyl N-[4-(dimethylamino)phenyl]-N-(1-pyridin-2-ylethylideneamino)carbamate
SMILESCC(=NN(C(=O)OC(C)(C)C)c1ccc(N(C)C)cc1)c1ccccn1
InChIInChI=1S/C20H26N4O2/c1-15(18-9-7-8-14-21-18)22-24(19(25)26-20(2,3)4)17-12-10-16(11-13-17)23(5)6/h7-14H,1-6H3
InChIKeyUOFALJGNHXLSPO-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.31
Rot. Bonds4

About tert-butyl N-[4-(dimethylamino)phenyl]-N-(1-pyridin-2-ylethylideneamino)carbamate

tert-butyl N-[4-(dimethylamino)phenyl]-N-(1-pyridin-2-ylethylideneamino)carbamate (PubChem CID 76699820) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl N-[4-(dimethylamino)phenyl]-N-(1-pyridin-2-ylethylideneamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(dimethylamino)phenyl]-N-(1-pyridin-2-ylethylideneamino)carbamate
PubChem CID76699820
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Nametert-butyl N-[4-(dimethylamino)phenyl]-N-(1-pyridin-2-ylethylideneamino)carbamate
SMILESCC(=NN(C(=O)OC(C)(C)C)c1ccc(N(C)C)cc1)c1ccccn1
InChIInChI=1S/C20H26N4O2/c1-15(18-9-7-8-14-21-18)22-24(19(25)26-20(2,3)4)17-12-10-16(11-13-17)23(5)6/h7-14H,1-6H3
InChIKeyUOFALJGNHXLSPO-UHFFFAOYSA-N
XLogP4.31
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(dimethylamino)phenyl]-N-(1-pyridin-2-ylethylideneamino)carbamate?
The IUPAC name of tert-butyl N-[4-(dimethylamino)phenyl]-N-(1-pyridin-2-ylethylideneamino)carbamate (CID 76699820) is tert-butyl N-[4-(dimethylamino)phenyl]-N-(1-pyridin-2-ylethylideneamino)carbamate.
What is the SMILES notation for tert-butyl N-[4-(dimethylamino)phenyl]-N-(1-pyridin-2-ylethylideneamino)carbamate?
The canonical SMILES for tert-butyl N-[4-(dimethylamino)phenyl]-N-(1-pyridin-2-ylethylideneamino)carbamate is CC(=NN(C(=O)OC(C)(C)C)c1ccc(N(C)C)cc1)c1ccccn1.
What is the InChIKey of tert-butyl N-[4-(dimethylamino)phenyl]-N-(1-pyridin-2-ylethylideneamino)carbamate?
The InChIKey is UOFALJGNHXLSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-15(18-9-7-8-14-21-18)22-24(19(25)26-20(2,3)4)17-12-10-16(11-13-17)23(5)6/h7-14H,1-6H3.
What are the key properties of tert-butyl N-[4-(dimethylamino)phenyl]-N-(1-pyridin-2-ylethylideneamino)carbamate?
tert-butyl N-[4-(dimethylamino)phenyl]-N-(1-pyridin-2-ylethylideneamino)carbamate has a molecular weight of 354.45 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(dimethylamino)phenyl]-N-(1-pyridin-2-ylethylideneamino)carbamate is sourced from PubChem (CID 76699820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).