tert-butyl N-amino-N-[2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamate

C19H24N4O3 — CID 68668186

IUPACtert-butyl N-amino-N-[2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(N)CCc1ccc(C(=O)Nc2ccncc2)cc1
InChIInChI=1S/C19H24N4O3/c1-19(2,3)26-18(25)23(20)13-10-14-4-6-15(7-5-14)17(24)22-16-8-11-21-12-9-16/h4-9,11-12H,10,13,20H2,1-3H3,(H,21,22,24)
InChIKeyHEOGZHDRMDXXAQ-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.99
Rot. Bonds5

About tert-butyl N-amino-N-[2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamate

tert-butyl N-amino-N-[2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamate (PubChem CID 68668186) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is tert-butyl N-amino-N-[2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-[2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamate
PubChem CID68668186
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Nametert-butyl N-amino-N-[2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(N)CCc1ccc(C(=O)Nc2ccncc2)cc1
InChIInChI=1S/C19H24N4O3/c1-19(2,3)26-18(25)23(20)13-10-14-4-6-15(7-5-14)17(24)22-16-8-11-21-12-9-16/h4-9,11-12H,10,13,20H2,1-3H3,(H,21,22,24)
InChIKeyHEOGZHDRMDXXAQ-UHFFFAOYSA-N
XLogP2.99
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-N-pyridin-4-ylbenzamide
CID 16771252
4-ethyl-N-pyridin-4-ylbenzamide
CID 2712552
tert-butyl N-[2-amino-1-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamate
CID 59419420
4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride
CID 119864759
methanol;N-pyridin-4-ylpyridine-4-carboxamide
CID 158472241
cobalt;N-pyridin-4-yl-4-[[[4-(pyridin-4-ylcarbamoyl)phenyl]methylamino]methyl]benzamide
CID 59994750
1-N-(4-cyanophenyl)-4-N-methyl-4-N-(2-pyridin-4-ylethyl)benzene-1,4-dicarboxamide
CID 109048122
4-ethoxy-N-pyridin-4-ylbenzamide
CID 803153
4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-pyridin-4-ylbenzamide;dihydrochloride
CID 119864763
tert-butyl N-[[4-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate
CID 45280824
tert-butyl N-[[3-[(4-benzamidobenzoyl)amino]phenyl]methyl]-N-methylcarbamate
CID 55647395
N-(4-methoxyphenyl)-5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carboxamide
CID 109237121

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-[2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-amino-N-[2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamate (CID 68668186) is tert-butyl N-amino-N-[2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-amino-N-[2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-amino-N-[2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)N(N)CCc1ccc(C(=O)Nc2ccncc2)cc1.
What is the InChIKey of tert-butyl N-amino-N-[2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamate?
The InChIKey is HEOGZHDRMDXXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-19(2,3)26-18(25)23(20)13-10-14-4-6-15(7-5-14)17(24)22-16-8-11-21-12-9-16/h4-9,11-12H,10,13,20H2,1-3H3,(H,21,22,24).
What are the key properties of tert-butyl N-amino-N-[2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamate?
tert-butyl N-amino-N-[2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamate has a molecular weight of 356.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-[2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 68668186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).