[4-[(2-acetamido-3,5-dibromophenyl)methyl-acetylamino]cyclohexyl] acetate

C19H24Br2N2O4 — CID 91691671

IUPAC[4-[(2-acetamido-3,5-dibromophenyl)methyl-acetylamino]cyclohexyl] acetate
SMILESCC(=O)Nc1c(Br)cc(Br)cc1CN(C(C)=O)C1CCC(OC(C)=O)CC1
InChIInChI=1S/C19H24Br2N2O4/c1-11(24)22-19-14(8-15(20)9-18(19)21)10-23(12(2)25)16-4-6-17(7-5-16)27-13(3)26/h8-9,16-17H,4-7,10H2,1-3H3,(H,22,24)
InChIKeyNEQMXLVZDNXDQT-UHFFFAOYSA-N
MW504.22 g/mol
LogP4.39
Rot. Bonds5

About [4-[(2-acetamido-3,5-dibromophenyl)methyl-acetylamino]cyclohexyl] acetate

[4-[(2-acetamido-3,5-dibromophenyl)methyl-acetylamino]cyclohexyl] acetate (PubChem CID 91691671) has the molecular formula C19H24Br2N2O4 and a molecular weight of 504.22 g/mol. Its IUPAC name is [4-[(2-acetamido-3,5-dibromophenyl)methyl-acetylamino]cyclohexyl] acetate.

Molecular Properties

Compound Name[4-[(2-acetamido-3,5-dibromophenyl)methyl-acetylamino]cyclohexyl] acetate
PubChem CID91691671
Molecular FormulaC19H24Br2N2O4
Molecular Weight504.22 g/mol
Exact Mass502.01
IUPAC Name[4-[(2-acetamido-3,5-dibromophenyl)methyl-acetylamino]cyclohexyl] acetate
SMILESCC(=O)Nc1c(Br)cc(Br)cc1CN(C(C)=O)C1CCC(OC(C)=O)CC1
InChIInChI=1S/C19H24Br2N2O4/c1-11(24)22-19-14(8-15(20)9-18(19)21)10-23(12(2)25)16-4-6-17(7-5-16)27-13(3)26/h8-9,16-17H,4-7,10H2,1-3H3,(H,22,24)
InChIKeyNEQMXLVZDNXDQT-UHFFFAOYSA-N
XLogP4.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.22
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[(2-acetamido-3,5-dibromophenyl)methyl-acetylamino]cyclohexyl] acetate with MolForge

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Related Compounds

4-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-4-oxobutanoic acid
CID 164523717
ethyl (2R)-2-acetamido-3-[2-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanylpropanoate
CID 24832814
N-(4-bromo-2-cyclopropyloxy-6-hydroxyphenyl)acetamide
CID 170403612
[4-(diethylamino)cyclohexyl] acetate
CID 174440980
2-[acetyl(cyclopropyl)amino]-N-(4-bromophenyl)acetamide
CID 113158424
N-[2,4-dibromo-6-[[[(1S,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide
CID 70549914
N-[(5-bromo-2-ethoxyphenyl)methyl]-N-cyclopropyl-2-(cyclopropylmethylamino)acetamide
CID 119776314
N-[2,4-dibromo-6-(2-methoxyethyl)phenyl]pyrrolidine-1-carboxamide
CID 100739993
N-[(5-bromo-2-ethoxyphenyl)methyl]-N-cyclopropyl-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119776313
[1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrrolidin-3-yl] acetate
CID 18706487
tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate
CID 138985574
(4-acetamidocyclohexyl) acetate
CID 15442390

Frequently Asked Questions

What is the IUPAC name of [4-[(2-acetamido-3,5-dibromophenyl)methyl-acetylamino]cyclohexyl] acetate?
The IUPAC name of [4-[(2-acetamido-3,5-dibromophenyl)methyl-acetylamino]cyclohexyl] acetate (CID 91691671) is [4-[(2-acetamido-3,5-dibromophenyl)methyl-acetylamino]cyclohexyl] acetate.
What is the SMILES notation for [4-[(2-acetamido-3,5-dibromophenyl)methyl-acetylamino]cyclohexyl] acetate?
The canonical SMILES for [4-[(2-acetamido-3,5-dibromophenyl)methyl-acetylamino]cyclohexyl] acetate is CC(=O)Nc1c(Br)cc(Br)cc1CN(C(C)=O)C1CCC(OC(C)=O)CC1.
What is the InChIKey of [4-[(2-acetamido-3,5-dibromophenyl)methyl-acetylamino]cyclohexyl] acetate?
The InChIKey is NEQMXLVZDNXDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Br2N2O4/c1-11(24)22-19-14(8-15(20)9-18(19)21)10-23(12(2)25)16-4-6-17(7-5-16)27-13(3)26/h8-9,16-17H,4-7,10H2,1-3H3,(H,22,24).
What are the key properties of [4-[(2-acetamido-3,5-dibromophenyl)methyl-acetylamino]cyclohexyl] acetate?
[4-[(2-acetamido-3,5-dibromophenyl)methyl-acetylamino]cyclohexyl] acetate has a molecular weight of 504.22 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-acetamido-3,5-dibromophenyl)methyl-acetylamino]cyclohexyl] acetate is sourced from PubChem (CID 91691671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).