tert-butyl N-[1-[4-[(2-bromophenoxy)methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamate

C26H36BrN3O4 — CID 170068923

IUPACtert-butyl N-[1-[4-[(2-bromophenoxy)methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamate
SMILESCN(C)CCCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(COc2ccccc2Br)cc1
InChIInChI=1S/C26H36BrN3O4/c1-26(2,3)34-25(32)29-22(11-8-9-17-30(4)5)24(31)28-20-15-13-19(14-16-20)18-33-23-12-7-6-10-21(23)27/h6-7,10,12-16,22H,8-9,11,17-18H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyKQNCBVQLHKPBBZ-UHFFFAOYSA-N
MW534.50 g/mol
LogP5.59
Rot. Bonds11

About tert-butyl N-[1-[4-[(2-bromophenoxy)methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamate

tert-butyl N-[1-[4-[(2-bromophenoxy)methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 170068923) has the molecular formula C26H36BrN3O4 and a molecular weight of 534.50 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(2-bromophenoxy)methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(2-bromophenoxy)methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamate
PubChem CID170068923
Molecular FormulaC26H36BrN3O4
Molecular Weight534.50 g/mol
Exact Mass533.19
IUPAC Nametert-butyl N-[1-[4-[(2-bromophenoxy)methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamate
SMILESCN(C)CCCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(COc2ccccc2Br)cc1
InChIInChI=1S/C26H36BrN3O4/c1-26(2,3)34-25(32)29-22(11-8-9-17-30(4)5)24(31)28-20-15-13-19(14-16-20)18-33-23-12-7-6-10-21(23)27/h6-7,10,12-16,22H,8-9,11,17-18H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyKQNCBVQLHKPBBZ-UHFFFAOYSA-N
XLogP5.59
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid
CID 10309942
benzyl (4S)-5-[4-(dimethylamino)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10599871
acetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate
CID 158633457
2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid;hydrochloride
CID 10309941
tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate
CID 86726294
S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate
CID 86726295
tert-butyl N-[(2S)-1-oxo-1-(4-phenylanilino)-3-phenylmethoxypropan-2-yl]carbamate
CID 126008983
tert-butyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(naphthalen-2-ylamino)-1-oxohexan-2-yl]carbamate
CID 135564367
tert-butyl N-[(2S)-3-hydroxy-1-[4-[(4-iodophenyl)methoxy]anilino]-1-oxopropan-2-yl]carbamate
CID 143188420
[4-[(2S)-3-[4-[bis(2-hydroxyethyl)carbamoyloxymethyl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] 2-bromobenzoate
CID 101067106
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
tert-butyl 4-[[3-[4-[3-(dimethylamino)propanoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 175514007

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(2-bromophenoxy)methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(2-bromophenoxy)methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamate (CID 170068923) is tert-butyl N-[1-[4-[(2-bromophenoxy)methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(2-bromophenoxy)methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(2-bromophenoxy)methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamate is CN(C)CCCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(COc2ccccc2Br)cc1.
What is the InChIKey of tert-butyl N-[1-[4-[(2-bromophenoxy)methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is KQNCBVQLHKPBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrN3O4/c1-26(2,3)34-25(32)29-22(11-8-9-17-30(4)5)24(31)28-20-15-13-19(14-16-20)18-33-23-12-7-6-10-21(23)27/h6-7,10,12-16,22H,8-9,11,17-18H2,1-5H3,(H,28,31)(H,29,32).
What are the key properties of tert-butyl N-[1-[4-[(2-bromophenoxy)methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamate?
tert-butyl N-[1-[4-[(2-bromophenoxy)methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 534.50 g/mol, XLogP of 5.59, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(2-bromophenoxy)methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 170068923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).