tert-butyl N-[4-[[[3-(pentanoylamino)quinolin-4-yl]amino]methyl]phenyl]carbamate

C26H32N4O3 — CID 164926450

IUPACtert-butyl N-[4-[[[3-(pentanoylamino)quinolin-4-yl]amino]methyl]phenyl]carbamate
SMILESCCCCC(=O)Nc1cnc2ccccc2c1NCc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H32N4O3/c1-5-6-11-23(31)30-22-17-27-21-10-8-7-9-20(21)24(22)28-16-18-12-14-19(15-13-18)29-25(32)33-26(2,3)4/h7-10,12-15,17H,5-6,11,16H2,1-4H3,(H,27,28)(H,29,32)(H,30,31)
InChIKeyOBHJKYANHUSMHJ-UHFFFAOYSA-N
MW448.57 g/mol
LogP6.32
Rot. Bonds8

About tert-butyl N-[4-[[[3-(pentanoylamino)quinolin-4-yl]amino]methyl]phenyl]carbamate

tert-butyl N-[4-[[[3-(pentanoylamino)quinolin-4-yl]amino]methyl]phenyl]carbamate (PubChem CID 164926450) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is tert-butyl N-[4-[[[3-(pentanoylamino)quinolin-4-yl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[[3-(pentanoylamino)quinolin-4-yl]amino]methyl]phenyl]carbamate
PubChem CID164926450
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Nametert-butyl N-[4-[[[3-(pentanoylamino)quinolin-4-yl]amino]methyl]phenyl]carbamate
SMILESCCCCC(=O)Nc1cnc2ccccc2c1NCc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H32N4O3/c1-5-6-11-23(31)30-22-17-27-21-10-8-7-9-20(21)24(22)28-16-18-12-14-19(15-13-18)29-25(32)33-26(2,3)4/h7-10,12-15,17H,5-6,11,16H2,1-4H3,(H,27,28)(H,29,32)(H,30,31)
InChIKeyOBHJKYANHUSMHJ-UHFFFAOYSA-N
XLogP6.32
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate
CID 46915206
methyl N-[4-[[(3-cyanoquinolin-4-yl)amino]methyl]phenyl]carbamate
CID 133317533
tert-butyl N-[3-[[(3-aminoquinolin-4-yl)amino]methyl]phenyl]carbamate
CID 164926469
N-[4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]-2-methoxyacetamide;hydrochloride
CID 67204879
tert-butyl N-[4-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78847906
tert-butyl N-[3-[4-[[[2-(2-ethylphenoxy)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920594
N-[4-(4-chlorobutylamino)quinolin-3-yl]-2-ethoxyacetamide;hydrochloride
CID 68999918
tert-butyl N-[4-(2-quinolin-4-ylsulfanylethyl)phenyl]carbamate
CID 18790543
tert-butyl N-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]phenyl]carbamate
CID 140783484
tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108920539
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[3-(pentanoylamino)quinolin-4-yl]amino]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[[3-(pentanoylamino)quinolin-4-yl]amino]methyl]phenyl]carbamate (CID 164926450) is tert-butyl N-[4-[[[3-(pentanoylamino)quinolin-4-yl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[[3-(pentanoylamino)quinolin-4-yl]amino]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[[3-(pentanoylamino)quinolin-4-yl]amino]methyl]phenyl]carbamate is CCCCC(=O)Nc1cnc2ccccc2c1NCc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[[[3-(pentanoylamino)quinolin-4-yl]amino]methyl]phenyl]carbamate?
The InChIKey is OBHJKYANHUSMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-5-6-11-23(31)30-22-17-27-21-10-8-7-9-20(21)24(22)28-16-18-12-14-19(15-13-18)29-25(32)33-26(2,3)4/h7-10,12-15,17H,5-6,11,16H2,1-4H3,(H,27,28)(H,29,32)(H,30,31).
What are the key properties of tert-butyl N-[4-[[[3-(pentanoylamino)quinolin-4-yl]amino]methyl]phenyl]carbamate?
tert-butyl N-[4-[[[3-(pentanoylamino)quinolin-4-yl]amino]methyl]phenyl]carbamate has a molecular weight of 448.57 g/mol, XLogP of 6.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[[3-(pentanoylamino)quinolin-4-yl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 164926450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).