(4-aminophenyl) 8-[(4-aminophenoxy)carbonylamino]octanoate;(4-aminophenyl) N-[4-[4-[(4-aminophenoxy)carbonylamino]phenoxy]phenyl]carbamate

C47H49N7O9 — CID 163996979

IUPAC(4-aminophenyl) 8-[(4-aminophenoxy)carbonylamino]octanoate;(4-aminophenyl) N-[4-[4-[(4-aminophenoxy)carbonylamino]phenoxy]phenyl]carbamate
SMILESNc1ccc(OC(=O)CCCCCCCNC(=O)Oc2ccc(N)cc2)cc1.Nc1ccc(OC(=O)Nc2ccc(Oc3ccc(NC(=O)Oc4ccc(N)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H22N4O5.C21H27N3O4/c27-17-1-9-23(10-2-17)34-25(31)29-19-5-13-21(14-6-19)33-22-15-7-20(8-16-22)30-26(32)35-24-11-3-18(28)4-12-24;22-16-7-11-18(12-8-16)27-20(25)6-4-2-1-3-5-15-24-21(26)28-19-13-9-17(23)10-14-19/h1-16H,27-28H2,(H,29,31)(H,30,32);7-14H,1-6,15,22-23H2,(H,24,26)
InChIKeyUFOATGKZRYCSJY-UHFFFAOYSA-N
MW855.95 g/mol
LogP9.75
Rot. Bonds16

About (4-aminophenyl) 8-[(4-aminophenoxy)carbonylamino]octanoate;(4-aminophenyl) N-[4-[4-[(4-aminophenoxy)carbonylamino]phenoxy]phenyl]carbamate

(4-aminophenyl) 8-[(4-aminophenoxy)carbonylamino]octanoate;(4-aminophenyl) N-[4-[4-[(4-aminophenoxy)carbonylamino]phenoxy]phenyl]carbamate (PubChem CID 163996979) has the molecular formula C47H49N7O9 and a molecular weight of 855.95 g/mol. Its IUPAC name is (4-aminophenyl) 8-[(4-aminophenoxy)carbonylamino]octanoate;(4-aminophenyl) N-[4-[4-[(4-aminophenoxy)carbonylamino]phenoxy]phenyl]carbamate.

Molecular Properties

Compound Name(4-aminophenyl) 8-[(4-aminophenoxy)carbonylamino]octanoate;(4-aminophenyl) N-[4-[4-[(4-aminophenoxy)carbonylamino]phenoxy]phenyl]carbamate
PubChem CID163996979
Molecular FormulaC47H49N7O9
Molecular Weight855.95 g/mol
Exact Mass855.36
IUPAC Name(4-aminophenyl) 8-[(4-aminophenoxy)carbonylamino]octanoate;(4-aminophenyl) N-[4-[4-[(4-aminophenoxy)carbonylamino]phenoxy]phenyl]carbamate
SMILESNc1ccc(OC(=O)CCCCCCCNC(=O)Oc2ccc(N)cc2)cc1.Nc1ccc(OC(=O)Nc2ccc(Oc3ccc(NC(=O)Oc4ccc(N)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H22N4O5.C21H27N3O4/c27-17-1-9-23(10-2-17)34-25(31)29-19-5-13-21(14-6-19)33-22-15-7-20(8-16-22)30-26(32)35-24-11-3-18(28)4-12-24;22-16-7-11-18(12-8-16)27-20(25)6-4-2-1-3-5-15-24-21(26)28-19-13-9-17(23)10-14-19/h1-16H,27-28H2,(H,29,31)(H,30,32);7-14H,1-6,15,22-23H2,(H,24,26)
InChIKeyUFOATGKZRYCSJY-UHFFFAOYSA-N
XLogP9.75
TPSA254.60 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500855.95
LogP ≤ 59.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (4-aminophenyl) 8-[(4-aminophenoxy)carbonylamino]octanoate;(4-aminophenyl) N-[4-[4-[(4-aminophenoxy)carbonylamino]phenoxy]phenyl]carbamate with MolForge

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Related Compounds

[4-(2-methylprop-2-enoylamino)phenyl] 8-[[4-(3-methyl-2-oxobut-3-enyl)phenoxy]carbonylamino]octanoate
CID 158632418
(4-aminophenyl) N-butylcarbamate
CID 126552960
(4-aminophenyl) hexadecanoate
CID 12781238
(4-aminophenyl) 6-(4-aminophenoxy)hexanoate
CID 86294322
5-[4-(4-aminophenoxy)anilino]-5-oxopentanoic acid
CID 18877669
phenyl 6-[(2-methylcycloprop-2-en-1-yl)methoxycarbonylamino]hexanoate
CID 168968344
(4-ethoxyphenyl) N-[6-[(4-ethoxyphenoxy)carbonylamino]hexyl]carbamate
CID 67180754
methyl 7-[[2-(4-aminophenyl)acetyl]amino]heptanoate;hydrochloride
CID 119701299
6-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]hexanoic acid
CID 108865498
methyl 4-[6-[(4-methoxycarbonylphenoxy)carbonylamino]hexylcarbamoyloxy]benzoate
CID 2834246
6-[(4-methylsulfanylphenoxy)carbonylamino]hexanoic acid
CID 10780347
bis(4-methylphenyl) hexanedioate
CID 521615

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) 8-[(4-aminophenoxy)carbonylamino]octanoate;(4-aminophenyl) N-[4-[4-[(4-aminophenoxy)carbonylamino]phenoxy]phenyl]carbamate?
The IUPAC name of (4-aminophenyl) 8-[(4-aminophenoxy)carbonylamino]octanoate;(4-aminophenyl) N-[4-[4-[(4-aminophenoxy)carbonylamino]phenoxy]phenyl]carbamate (CID 163996979) is (4-aminophenyl) 8-[(4-aminophenoxy)carbonylamino]octanoate;(4-aminophenyl) N-[4-[4-[(4-aminophenoxy)carbonylamino]phenoxy]phenyl]carbamate.
What is the SMILES notation for (4-aminophenyl) 8-[(4-aminophenoxy)carbonylamino]octanoate;(4-aminophenyl) N-[4-[4-[(4-aminophenoxy)carbonylamino]phenoxy]phenyl]carbamate?
The canonical SMILES for (4-aminophenyl) 8-[(4-aminophenoxy)carbonylamino]octanoate;(4-aminophenyl) N-[4-[4-[(4-aminophenoxy)carbonylamino]phenoxy]phenyl]carbamate is Nc1ccc(OC(=O)CCCCCCCNC(=O)Oc2ccc(N)cc2)cc1.Nc1ccc(OC(=O)Nc2ccc(Oc3ccc(NC(=O)Oc4ccc(N)cc4)cc3)cc2)cc1.
What is the InChIKey of (4-aminophenyl) 8-[(4-aminophenoxy)carbonylamino]octanoate;(4-aminophenyl) N-[4-[4-[(4-aminophenoxy)carbonylamino]phenoxy]phenyl]carbamate?
The InChIKey is UFOATGKZRYCSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5.C21H27N3O4/c27-17-1-9-23(10-2-17)34-25(31)29-19-5-13-21(14-6-19)33-22-15-7-20(8-16-22)30-26(32)35-24-11-3-18(28)4-12-24;22-16-7-11-18(12-8-16)27-20(25)6-4-2-1-3-5-15-24-21(26)28-19-13-9-17(23)10-14-19/h1-16H,27-28H2,(H,29,31)(H,30,32);7-14H,1-6,15,22-23H2,(H,24,26).
What are the key properties of (4-aminophenyl) 8-[(4-aminophenoxy)carbonylamino]octanoate;(4-aminophenyl) N-[4-[4-[(4-aminophenoxy)carbonylamino]phenoxy]phenyl]carbamate?
(4-aminophenyl) 8-[(4-aminophenoxy)carbonylamino]octanoate;(4-aminophenyl) N-[4-[4-[(4-aminophenoxy)carbonylamino]phenoxy]phenyl]carbamate has a molecular weight of 855.95 g/mol, XLogP of 9.75, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) 8-[(4-aminophenoxy)carbonylamino]octanoate;(4-aminophenyl) N-[4-[4-[(4-aminophenoxy)carbonylamino]phenoxy]phenyl]carbamate is sourced from PubChem (CID 163996979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).