tert-butyl N-[4-(1-benzofuran-2-carbonylamino)phenyl]carbamate;tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate

C41H41N5O7 — CID 159951534

IUPACtert-butyl N-[4-(1-benzofuran-2-carbonylamino)phenyl]carbamate;tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1.CC(C)(C)OC(=O)Nc1ccc(NC(=O)c2nccc3ccccc23)cc1
InChIInChI=1S/C21H21N3O3.C20H20N2O4/c1-21(2,3)27-20(26)24-16-10-8-15(9-11-16)23-19(25)18-17-7-5-4-6-14(17)12-13-22-18;1-20(2,3)26-19(24)22-15-10-8-14(9-11-15)21-18(23)17-12-13-6-4-5-7-16(13)25-17/h4-13H,1-3H3,(H,23,25)(H,24,26);4-12H,1-3H3,(H,21,23)(H,22,24)
InChIKeyOCEFQOBSPMKOOE-UHFFFAOYSA-N
MW715.81 g/mol
LogP9.87
Rot. Bonds6

About tert-butyl N-[4-(1-benzofuran-2-carbonylamino)phenyl]carbamate;tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate

tert-butyl N-[4-(1-benzofuran-2-carbonylamino)phenyl]carbamate;tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate (PubChem CID 159951534) has the molecular formula C41H41N5O7 and a molecular weight of 715.81 g/mol. Its IUPAC name is tert-butyl N-[4-(1-benzofuran-2-carbonylamino)phenyl]carbamate;tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(1-benzofuran-2-carbonylamino)phenyl]carbamate;tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate
PubChem CID159951534
Molecular FormulaC41H41N5O7
Molecular Weight715.81 g/mol
Exact Mass715.30
IUPAC Nametert-butyl N-[4-(1-benzofuran-2-carbonylamino)phenyl]carbamate;tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1.CC(C)(C)OC(=O)Nc1ccc(NC(=O)c2nccc3ccccc23)cc1
InChIInChI=1S/C21H21N3O3.C20H20N2O4/c1-21(2,3)27-20(26)24-16-10-8-15(9-11-16)23-19(25)18-17-7-5-4-6-14(17)12-13-22-18;1-20(2,3)26-19(24)22-15-10-8-14(9-11-15)21-18(23)17-12-13-6-4-5-7-16(13)25-17/h4-13H,1-3H3,(H,23,25)(H,24,26);4-12H,1-3H3,(H,21,23)(H,22,24)
InChIKeyOCEFQOBSPMKOOE-UHFFFAOYSA-N
XLogP9.87
TPSA160.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.81
LogP ≤ 59.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate
CID 54197317
N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide
CID 57057579
N-[4-[(2-naphthalen-1-yloxyacetyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 22780436
N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide
CID 60572574
N-(4-iodophenyl)-1-benzofuran-2-carboxamide
CID 986281
[4-(1-benzofuran-2-carbonylamino)phenyl] acetate
CID 6457571
tert-butyl 1-benzofuran-2-carboxylate
CID 63896278
tert-butyl N-[[4-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]methyl]carbamate
CID 171505071
N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide
CID 122316364
N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-1-benzofuran-2-carboxamide
CID 43068293
N-tert-butylisoquinoline-1-carboxamide
CID 62046176
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1-benzofuran-2-carbonylamino)phenyl]carbamate;tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(1-benzofuran-2-carbonylamino)phenyl]carbamate;tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate (CID 159951534) is tert-butyl N-[4-(1-benzofuran-2-carbonylamino)phenyl]carbamate;tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(1-benzofuran-2-carbonylamino)phenyl]carbamate;tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(1-benzofuran-2-carbonylamino)phenyl]carbamate;tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1.CC(C)(C)OC(=O)Nc1ccc(NC(=O)c2nccc3ccccc23)cc1.
What is the InChIKey of tert-butyl N-[4-(1-benzofuran-2-carbonylamino)phenyl]carbamate;tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate?
The InChIKey is OCEFQOBSPMKOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3.C20H20N2O4/c1-21(2,3)27-20(26)24-16-10-8-15(9-11-16)23-19(25)18-17-7-5-4-6-14(17)12-13-22-18;1-20(2,3)26-19(24)22-15-10-8-14(9-11-15)21-18(23)17-12-13-6-4-5-7-16(13)25-17/h4-13H,1-3H3,(H,23,25)(H,24,26);4-12H,1-3H3,(H,21,23)(H,22,24).
What are the key properties of tert-butyl N-[4-(1-benzofuran-2-carbonylamino)phenyl]carbamate;tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate?
tert-butyl N-[4-(1-benzofuran-2-carbonylamino)phenyl]carbamate;tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate has a molecular weight of 715.81 g/mol, XLogP of 9.87, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1-benzofuran-2-carbonylamino)phenyl]carbamate;tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate is sourced from PubChem (CID 159951534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).