tert-butyl N-[[4-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]phenyl]methyl]carbamate

C21H33N3O5 — CID 163196886

IUPACtert-butyl N-[[4-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]phenyl]methyl]carbamate
SMILESCCOC(=O)NCCCC(=O)NCCc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H33N3O5/c1-5-28-19(26)23-13-6-7-18(25)22-14-12-16-8-10-17(11-9-16)15-24-20(27)29-21(2,3)4/h8-11H,5-7,12-15H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyRDZGCAOGPXLYSZ-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.90
Rot. Bonds10

About tert-butyl N-[[4-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]phenyl]methyl]carbamate (PubChem CID 163196886) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]phenyl]methyl]carbamate
PubChem CID163196886
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Nametert-butyl N-[[4-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]phenyl]methyl]carbamate
SMILESCCOC(=O)NCCCC(=O)NCCc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H33N3O5/c1-5-28-19(26)23-13-6-7-18(25)22-14-12-16-8-10-17(11-9-16)15-24-20(27)29-21(2,3)4/h8-11H,5-7,12-15H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyRDZGCAOGPXLYSZ-UHFFFAOYSA-N
XLogP2.90
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.90
H-Bond Donors ≤ 53
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-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate
CID 9211021
ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate
CID 72946782
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[[4-(3-hydrazinylpropyl)phenyl]methyl]carbamate
CID 142209832
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate
CID 177072985
methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate
CID 155189601
ethyl N-[2-(4-methylphenyl)ethyl]carbamate
CID 22253656
tert-butyl N-[4-oxo-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]butyl]carbamate
CID 55527464
tert-butyl N-[3-[[4-(ethoxymethyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 37358112
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]phenyl]methyl]carbamate (CID 163196886) is tert-butyl N-[[4-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]phenyl]methyl]carbamate is CCOC(=O)NCCCC(=O)NCCc1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[4-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]phenyl]methyl]carbamate?
The InChIKey is RDZGCAOGPXLYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-5-28-19(26)23-13-6-7-18(25)22-14-12-16-8-10-17(11-9-16)15-24-20(27)29-21(2,3)4/h8-11H,5-7,12-15H2,1-4H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of tert-butyl N-[[4-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]phenyl]methyl]carbamate has a molecular weight of 407.51 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-[4-(ethoxycarbonylamino)butanoylamino]ethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 163196886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).