tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate

C21H27N3O4 — CID 58164084

IUPACtert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccncc2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H27N3O4/c1-20(2,3)27-18(25)23-16-8-7-15(14-9-11-22-12-10-14)13-17(16)24-19(26)28-21(4,5)6/h7-13H,1-6H3,(H,23,25)(H,24,26)
InChIKeyNXMKLCPUSNWUBZ-UHFFFAOYSA-N
MW385.46 g/mol
LogP5.44
Rot. Bonds3

About tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate

tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate (PubChem CID 58164084) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
PubChem CID58164084
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Nametert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccncc2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H27N3O4/c1-20(2,3)27-18(25)23-16-8-7-15(14-9-11-22-12-10-14)13-17(16)24-19(26)28-21(4,5)6/h7-13H,1-6H3,(H,23,25)(H,24,26)
InChIKeyNXMKLCPUSNWUBZ-UHFFFAOYSA-N
XLogP5.44
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-(4-fluorophenyl)-2-(methylamino)phenyl]carbamate
CID 147462087
tert-butyl N-[2-[(4-piperazin-1-yl-1,3-thiazole-2-carbonyl)amino]-4-pyridin-4-ylphenyl]carbamate
CID 174967260
tert-butyl N-[4-fluoro-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamate
CID 86589224
tert-butyl 4-methyl-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-4-ylphenyl]carbamoyl]anilino]piperidine-1-carboxylate
CID 121346319
tert-butyl N-[2-[2-oxo-2-(4-pyridin-4-ylphenyl)ethyl]phenyl]carbamate
CID 159441655
tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184561
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
tert-butyl N-(2-amino-4-pyridin-3-ylphenyl)carbamate
CID 67289423
[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
CID 68785692
tert-butyl N-[4-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 22563949
tert-butyl N-[4-(4-fluorophenyl)-2-[[4-[(4-methyl-3-pyridinyl)sulfonimidoyl]benzoyl]amino]phenyl]carbamate
CID 168792622
tert-butyl N-[4-(2-amino-4-pyridinyl)phenyl]carbamate
CID 140874182

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate (CID 58164084) is tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccncc2)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate?
The InChIKey is NXMKLCPUSNWUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-20(2,3)27-18(25)23-16-8-7-15(14-9-11-22-12-10-14)13-17(16)24-19(26)28-21(4,5)6/h7-13H,1-6H3,(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate?
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate has a molecular weight of 385.46 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate is sourced from PubChem (CID 58164084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).