tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate

C23H29BrN2O3 — CID 176887538

IUPACtert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(NC(=O)CCCCCBr)cc2)cc1
InChIInChI=1S/C23H29BrN2O3/c1-23(2,3)29-22(28)26-20-14-10-18(11-15-20)17-8-12-19(13-9-17)25-21(27)7-5-4-6-16-24/h8-15H,4-7,16H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyNUCSQEGUPWGDIA-UHFFFAOYSA-N
MW461.40 g/mol
LogP6.59
Rot. Bonds8

About tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate

tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate (PubChem CID 176887538) has the molecular formula C23H29BrN2O3 and a molecular weight of 461.40 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate
PubChem CID176887538
Molecular FormulaC23H29BrN2O3
Molecular Weight461.40 g/mol
Exact Mass460.14
IUPAC Nametert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(NC(=O)CCCCCBr)cc2)cc1
InChIInChI=1S/C23H29BrN2O3/c1-23(2,3)29-22(28)26-20-14-10-18(11-15-20)17-8-12-19(13-9-17)25-21(27)7-5-4-6-16-24/h8-15H,4-7,16H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyNUCSQEGUPWGDIA-UHFFFAOYSA-N
XLogP6.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
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tert-butyl N-[4-(bromomethoxy)phenyl]carbamate
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5-bromo-N-(4-methylsulfanylphenyl)pentanamide
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4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid
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7-bromo-N-phenylheptanamide
CID 11266084
ethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate
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tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate
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methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate (CID 176887538) is tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccc(NC(=O)CCCCCBr)cc2)cc1.
What is the InChIKey of tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate?
The InChIKey is NUCSQEGUPWGDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O3/c1-23(2,3)29-22(28)26-20-14-10-18(11-15-20)17-8-12-19(13-9-17)25-21(27)7-5-4-6-16-24/h8-15H,4-7,16H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate?
tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate has a molecular weight of 461.40 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate is sourced from PubChem (CID 176887538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).