tert-butyl N-[4-[4-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]phenyl]-N-(4-aminophenyl)carbamate

C34H38N4O4 — CID 142297581

IUPACtert-butyl N-[4-[4-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]phenyl]-N-(4-aminophenyl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(N)cc1)c1ccc(-c2ccc(N(C(=O)OC(C)(C)C)c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C34H38N4O4/c1-33(2,3)41-31(39)37(29-19-11-25(35)12-20-29)27-15-7-23(8-16-27)24-9-17-28(18-10-24)38(32(40)42-34(4,5)6)30-21-13-26(36)14-22-30/h7-22H,35-36H2,1-6H3
InChIKeyMXZLDHKIDSDKPC-UHFFFAOYSA-N
MW566.70 g/mol
LogP8.66
Rot. Bonds5

About tert-butyl N-[4-[4-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]phenyl]-N-(4-aminophenyl)carbamate

tert-butyl N-[4-[4-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]phenyl]-N-(4-aminophenyl)carbamate (PubChem CID 142297581) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]phenyl]-N-(4-aminophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]phenyl]-N-(4-aminophenyl)carbamate
PubChem CID142297581
Molecular FormulaC34H38N4O4
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC Nametert-butyl N-[4-[4-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]phenyl]-N-(4-aminophenyl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(N)cc1)c1ccc(-c2ccc(N(C(=O)OC(C)(C)C)c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C34H38N4O4/c1-33(2,3)41-31(39)37(29-19-11-25(35)12-20-29)27-15-7-23(8-16-27)24-9-17-28(18-10-24)38(32(40)42-34(4,5)6)30-21-13-26(36)14-22-30/h7-22H,35-36H2,1-6H3
InChIKeyMXZLDHKIDSDKPC-UHFFFAOYSA-N
XLogP8.66
TPSA111.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[4-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]phenyl]-N-(4-aminophenyl)carbamate with MolForge

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Related Compounds

tert-butyl N-(4-methylphenyl)-N-[4-(4-methylphenyl)phenyl]carbamate
CID 58261829
tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055
tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate
CID 122607216
tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 46868827
tert-butyl N-[2-(4-amino-N-methylsulfanylanilino)ethyl]-N-methylcarbamate
CID 155431664
tert-butyl N-(4-aminophenyl)-N-(ethoxycarbonylamino)carbamate
CID 68628570
tert-butyl N-[2-(4-aminophenoxy)ethyl]-N-(4-aminophenyl)carbamate
CID 142449240
tert-butyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 23506958
tert-butyl N-(2-iodophenyl)-N-(4-methylphenyl)carbamate
CID 165178410
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
CID 10083475
tert-butyl N-[5-(4-aminophenyl)-1H-imidazol-2-yl]-N-methylcarbamate
CID 90784928
tert-butyl N-[4-(dimethylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134129739

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]phenyl]-N-(4-aminophenyl)carbamate?
The IUPAC name of tert-butyl N-[4-[4-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]phenyl]-N-(4-aminophenyl)carbamate (CID 142297581) is tert-butyl N-[4-[4-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]phenyl]-N-(4-aminophenyl)carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]phenyl]-N-(4-aminophenyl)carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]phenyl]-N-(4-aminophenyl)carbamate is CC(C)(C)OC(=O)N(c1ccc(N)cc1)c1ccc(-c2ccc(N(C(=O)OC(C)(C)C)c3ccc(N)cc3)cc2)cc1.
What is the InChIKey of tert-butyl N-[4-[4-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]phenyl]-N-(4-aminophenyl)carbamate?
The InChIKey is MXZLDHKIDSDKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-33(2,3)41-31(39)37(29-19-11-25(35)12-20-29)27-15-7-23(8-16-27)24-9-17-28(18-10-24)38(32(40)42-34(4,5)6)30-21-13-26(36)14-22-30/h7-22H,35-36H2,1-6H3.
What are the key properties of tert-butyl N-[4-[4-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]phenyl]-N-(4-aminophenyl)carbamate?
tert-butyl N-[4-[4-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]phenyl]-N-(4-aminophenyl)carbamate has a molecular weight of 566.70 g/mol, XLogP of 8.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]phenyl]-N-(4-aminophenyl)carbamate is sourced from PubChem (CID 142297581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).