tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate

C21H25N3O5 — CID 55736690

IUPACtert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NCCNC(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C21H25N3O5/c1-21(2,3)29-20(28)24-16-8-4-14(5-9-16)18(26)22-12-13-23-19(27)15-6-10-17(25)11-7-15/h4-11,25H,12-13H2,1-3H3,(H,22,26)(H,23,27)(H,24,28)
InChIKeyBVEIRRRVWNGLHL-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.90
Rot. Bonds6

About tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate

tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate (PubChem CID 55736690) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate
PubChem CID55736690
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Nametert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NCCNC(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C21H25N3O5/c1-21(2,3)29-20(28)24-16-8-4-14(5-9-16)18(26)22-12-13-23-19(27)15-6-10-17(25)11-7-15/h4-11,25H,12-13H2,1-3H3,(H,22,26)(H,23,27)(H,24,28)
InChIKeyBVEIRRRVWNGLHL-UHFFFAOYSA-N
XLogP2.90
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
tert-butyl N-[4-(2-methylsulfanylethylcarbamoyl)phenyl]carbamate
CID 60666349
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
tert-butyl N-[4-(2-thiophen-2-ylethylcarbamoyl)phenyl]carbamate
CID 27770407
tert-butyl N-[1-[2-[(4-hydroxybenzoyl)amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 55869614
methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate
CID 31840944
tert-butyl N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]carbamate
CID 9268246
tert-butyl N-[4-(2-phenoxyethylcarbamoyl)phenyl]carbamate
CID 27758271
tert-butyl N-[4-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78847906
tert-butyl N-[4-[[2-(ethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate
CID 9224948
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate (CID 55736690) is tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)NCCNC(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate?
The InChIKey is BVEIRRRVWNGLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-21(2,3)29-20(28)24-16-8-4-14(5-9-16)18(26)22-12-13-23-19(27)15-6-10-17(25)11-7-15/h4-11,25H,12-13H2,1-3H3,(H,22,26)(H,23,27)(H,24,28).
What are the key properties of tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate?
tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate has a molecular weight of 399.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate is sourced from PubChem (CID 55736690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).