N-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclohexanecarbonyl)amino]methyl]phenyl]-2-bromobenzamide

C26H34BrN3O2 — CID 23824744

IUPACN-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclohexanecarbonyl)amino]methyl]phenyl]-2-bromobenzamide
SMILESCC(C)(CN)CN(Cc1ccc(NC(=O)c2ccccc2Br)cc1)C(=O)C1CCCCC1
InChIInChI=1S/C26H34BrN3O2/c1-26(2,17-28)18-30(25(32)20-8-4-3-5-9-20)16-19-12-14-21(15-13-19)29-24(31)22-10-6-7-11-23(22)27/h6-7,10-15,20H,3-5,8-9,16-18,28H2,1-2H3,(H,29,31)
InChIKeyUTRXSUNVDWWFOP-UHFFFAOYSA-N
MW500.48 g/mol
LogP5.60
Rot. Bonds8

About N-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclohexanecarbonyl)amino]methyl]phenyl]-2-bromobenzamide

N-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclohexanecarbonyl)amino]methyl]phenyl]-2-bromobenzamide (PubChem CID 23824744) has the molecular formula C26H34BrN3O2 and a molecular weight of 500.48 g/mol. Its IUPAC name is N-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclohexanecarbonyl)amino]methyl]phenyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclohexanecarbonyl)amino]methyl]phenyl]-2-bromobenzamide
PubChem CID23824744
Molecular FormulaC26H34BrN3O2
Molecular Weight500.48 g/mol
Exact Mass499.18
IUPAC NameN-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclohexanecarbonyl)amino]methyl]phenyl]-2-bromobenzamide
SMILESCC(C)(CN)CN(Cc1ccc(NC(=O)c2ccccc2Br)cc1)C(=O)C1CCCCC1
InChIInChI=1S/C26H34BrN3O2/c1-26(2,17-28)18-30(25(32)20-8-4-3-5-9-20)16-19-12-14-21(15-13-19)29-24(31)22-10-6-7-11-23(22)27/h6-7,10-15,20H,3-5,8-9,16-18,28H2,1-2H3,(H,29,31)
InChIKeyUTRXSUNVDWWFOP-UHFFFAOYSA-N
XLogP5.60
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-4-tert-butylbenzamide
CID 23829184
benzyl N-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]carbamate
CID 23933477
N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide
CID 23969364
N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
CID 23799827
2-bromo-N-[4-(hydroxymethyl)phenyl]benzamide
CID 64792802
N,N-dibenzylcyclohexanecarboxamide
CID 1371794
2-bromo-N-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]benzamide
CID 1055999
N-(2-aminoethyl)-N-benzylcycloheptanecarboxamide
CID 62585571
N-[2-[[(3-amino-2,2-dimethylpropyl)-(cyclohexanecarbonyl)amino]methyl]phenyl]morpholine-4-carboxamide
CID 23766051
N-[3-[[(3-amino-2,2-dimethylpropyl)-(cyclopropanecarbonyl)amino]methyl]-4-chlorophenyl]cyclobutanecarboxamide
CID 23742097
N-(3-amino-2,2-dimethylpropyl)-N-propylcyclohexanecarboxamide
CID 79668335
[2-[[4-[[(3-amino-2,2-dimethylpropyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 23742160

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclohexanecarbonyl)amino]methyl]phenyl]-2-bromobenzamide?
The IUPAC name of N-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclohexanecarbonyl)amino]methyl]phenyl]-2-bromobenzamide (CID 23824744) is N-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclohexanecarbonyl)amino]methyl]phenyl]-2-bromobenzamide.
What is the SMILES notation for N-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclohexanecarbonyl)amino]methyl]phenyl]-2-bromobenzamide?
The canonical SMILES for N-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclohexanecarbonyl)amino]methyl]phenyl]-2-bromobenzamide is CC(C)(CN)CN(Cc1ccc(NC(=O)c2ccccc2Br)cc1)C(=O)C1CCCCC1.
What is the InChIKey of N-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclohexanecarbonyl)amino]methyl]phenyl]-2-bromobenzamide?
The InChIKey is UTRXSUNVDWWFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN3O2/c1-26(2,17-28)18-30(25(32)20-8-4-3-5-9-20)16-19-12-14-21(15-13-19)29-24(31)22-10-6-7-11-23(22)27/h6-7,10-15,20H,3-5,8-9,16-18,28H2,1-2H3,(H,29,31).
What are the key properties of N-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclohexanecarbonyl)amino]methyl]phenyl]-2-bromobenzamide?
N-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclohexanecarbonyl)amino]methyl]phenyl]-2-bromobenzamide has a molecular weight of 500.48 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclohexanecarbonyl)amino]methyl]phenyl]-2-bromobenzamide is sourced from PubChem (CID 23824744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).